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Lead-free halide double perovskites (DPs) with superior photoelectric performance are of great importance in perovskites materials family. In this paper, a series of rare-earth (RE) based Cs 2 NaRECl 6 (RE = Y, Ce–Nd, Sm–Gd, Dy–Lu) DPs microcrystals (MCs) were prepared by convenient hydrothermal method. Cs 2 NaCeCl 6 and Cs 2 NaEuCl 6 MCs exhibit typical UV emission from the 5d→4f transition of Ce3+ and orange-red emission from characteristic 5D 1 → 7F 0 , 5D 0 → 7F 1 , 5D 0 → 7F 2 , 5D 0 → 7F 3 , 5D 0 → 7F 4 transitions of Eu3+, respectively. The blue light emissions of Cs 2 NaYCl 6 (300–650 nm) and Cs 2 NaLuCl 6 (300–550 nm) are from the respective self-trapped exciton states (STEs). In addition, the bandgap and partial density of state (PDOS) of Cs 2 NaRECl 6 (RE = Ce, Eu, Y, Lu) were calculated based on density functional theory (DFT) to have a further insight into the optical properties of the RE-DPs. The as-prepared RE based DPs have potential applications in advanced lighting, displaying and anti-counterfeiting, etc. [ABSTRACT FROM AUTHOR]

Seawater is one of the richest hydrogen sources around our environment, so it has a lot of advantages to decompose and produce hydrogen. However, considering that chloride ions in seawater have a strong corrosive action on the electrode. Therefore, the design and exploration of highly effective and antiseptic oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) electrocatalysts were studied. It's worth noting that Cu 2 S@Ni 3 S 2 /NF is engaged as a difunctional electrode in this study, which drives a current density of 10 mA cm−2 with requiring overpotentials of only 78 mV and 170 mV, and highlights its significant selectivity of OER and HER. The results show that the increased activity of Cu 2 S@Ni 3 S 2 /NF electrode can be assigned to the synergistic catalysis of (211) and (110) crystal faces, as well as the transfer and the increase of the number of active sites caused by lattice defects. The results of density functional theory show that Cu 2 S material has optimal free energy of the adsorbed states for H, indicating that the introduction of Cu 2 S promotes the kinetics of the reaction. The introduction of Ni 3 S 2 material greatly improves the conductivity of Cu 2 S@Ni 3 S 2 /NF electrode. This paper proposes novel insights into the exploration of environmentally friendly and corrosion resistant difunctional catalysts for seawater splitting. Cu 2 S@Ni 3 S 2 /NF is used as a difunctional catalyst in this study, which provides a current density of 10 mA cm−2 with required overpotentials of only 130 mV and 170 mV, and highlights its significant selectivity of OER and HER. [Display omitted] • Cu 2 S@Ni 3 S 2 electrodes was synthesized for the first time through hydrothermal processes. • The overpotential of Cu 2 S@Ni 3 S 2 electrode is only 130 m V at 100 mA cm−2 for OER. • Density functional theory analysis demonstrates that the Ni 3 S 2 material presents optimal free energy for H. [ABSTRACT FROM AUTHOR]

· The fragmentation of cationic resin was studied using the statistical fragmentation model. · The degradation of cationic resin by ·OH was calculated by DFT. · Active sites of cationic resin monomer were predicted. · Dihydroxy addition and elimination reactions played a major role. · The decomposition mechanisms were proposed by combing physical models and chemical calculations. The treatment and disposal of radioactive waste are presently facing great challenges. Spent ion exchange resins have become a focus of attention due to their high production and serious environmental risks. In this paper, a simplified model of cationic exchange resin is proposed, and the degradation processes of cationic resin monomer initiated by hydroxyl radicals (·OH) are clarified by combining statistical molecular fragmentation (SMF) model and density functional theory (DFT) calculations. The prediction of active sites indicates that the S-O bonds and the C-S bond of the sulfonic group are more likely to react during the degradation. The meta -position of the sulfonic group on the benzene ring is the most active site, and the benzene ring without the sulfonic group has a certain reactivity. The C11-C14 and C17-C20 bonds, on the carbon skeleton, are the most easily broken. It is also found that dihydroxy addition and elimination reactions play a major role in the process of desulfonation, carbon skeleton cleavage and benzene ring separation. The decomposition mechanisms found through the combination of physical models and chemical calculations, provide theoretical guidance for the treatment of complex polycyclic aromatic hydrocarbons. [Display omitted] [ABSTRACT FROM AUTHOR]

• Optimal path for ethyl acetate as a byproduct of vinyl acetate synthesis by ethylene method. • Adsorption properties of PdAu(100) surface species during ethyl acetate generation. • The combination of density functional theory and kinetic Monte Carlo method. Vinyl acetate (VAc) is an important chemical raw material for the production of polyvinyl alcohol and polyvinyl acetate, among others. The preparation of vinyl acetate over PdAu catalysts using ethylene, oxygen and acetic acid as raw materials is one of the mainstream processes for the production of vinyl acetate in the world. The by-product ethyl acetate in this process is more difficult to be completely removed, and it is an impurity component in vinyl acetate products that needs to be strictly controlled in content. However, studies on the mechanism of ethyl acetate generation have not been reported, which limits the improvement of the purity of vinyl acetate products and the optimization of the ethyl acetate separation process. In this paper, the mechanism of ethyl acetate generation during ethylene vinyl acetate reaction on PdAu catalysts was systematically investigated using a combination of density functional theory (DFT) and kinetic Monte Carlo (kMC) simulations. The results show that the species tend to adsorb to the Pd-Au bridge sites, diagonal Pd-Pd vacancies, and diagonal Pd-Au vacancies of PdAu(100), and the Pd on the catalyst surface interacts more strongly with the adsorbed species. The dominant pathway for the generation of ethyl acetate on PdAu(100) is CH 2 CH 2 * + O *→ CH 2 CH* + H * → CH 3 CH* + CH 3 COO* → CH 3 COOCHCH 3 * + H * → CH 3 COOCH 2 CH 3 *, where the hydrogenation of CH 2 CH* to CH 3 CH* is the rate-control step in the dominant pathway for the generation of ethyl acetate. This step has an energy barrier of 1.09 eV and a reaction heat of 0.90 eV. The study of the generation mechanism of the by-product ethyl acetate in this paper is hoped to provide more targeted guidance and suggestions for the modification of Pd-Au catalysts, so as to reduce the generation of ethyl acetate as a by-product, to reduce the energy consumption required for the separation, and to enhance the purity of vinyl acetate products. [Display omitted] [ABSTRACT FROM AUTHOR]

To alleviate the environmental pressure caused by SF 6 emissions, SF 6 /N 2 has been widely used in power systems as a replacement gas. In case of abnormal equipment failure, SF 6 /N 2 will decompose and produce many kinds of toxic and harmful gases, so it is necessary to place molecular sieves to safeguard the insulation performance of the equipment. Since γ-Al 2 O 3 is the main component of molecular sieves, the adsorption of N 2 O and NF 3 on the surface of γ-Al 2 O 3 (110) is systematically calculated in this paper using density functional theory to investigate the adsorption energy, charge transfer, density of states (DOS), electrons density difference (EDD), electron localization function (ELF) and frontier molecular orbital theory for their stable configurations. The calculated results show that although N 2 O adsorption on γ-Al 2 O 3 (110) is slightly stronger than NF 3 , both gases have weak interactions with γ-Al 2 O 3 (110) and thus may both be physisorbed. This paper deepens the basic understanding of adsorbent adsorption of SF 6 /N 2 decomposition gases in power equipment, and provides a theoretical basis for the optimisation study of adsorbents required for equipment with SF 6 /N 2 as the insulating medium. [Display omitted] [ABSTRACT FROM AUTHOR]

• Sc @BB is a promising electrocatalyst towards NRR. • The NRR performance of Sc @BB could be further improved by strains. • The NRR performance of TM@BB is related to the intrinsic properties of TMs. NH 3 plays an important role in industrial production, while it is still a challenge to develop a promising catalyst for NH 3 synthesis. In particular, the metal borides have attracted much attention because of their excellent catalyst performances towards N 2. In this paper, we have theoretically studied the N 2 reduction reaction (NRR) by employing the transition metal (TM = Co, Cr, Cu, Fe, Mn, Mo, Ni, Sc , Ti, V, Zn, Nb, Pd, Rh, Ru or Zr) doped bilayer borophene (BB). After the screening, it is found that Sc -doped BB (Sc @BB) exhibits excellent NRR performance with the limiting potential of -0.43 V, and the hydrogen evolution reaction (HER) could be well suppressed. The limiting potential could be further improved into -0.40 V by applying 0.30 % uniaxial strains to the system. In addition, the machine learning method was employed to understand the catalytic mechanism, the results revealed that the NRR performance of TM@BB is strongly related to the inherent properties of TM atoms, such as the d -electron number, electronegativity, first ionization energy, atomic radius, and atomic number. Therefore, our paper not only proposed a promising electrocatalyst for NRR, but also further extend the application of transition metal-boron based two dimensional materials in NRR. [Display omitted] [ABSTRACT FROM AUTHOR]

In the advent of the digital revolution, Artificial Intelligence (AI) has emerged as a pivotal tool in various domains, including materials design and discovery. This paper provides a comprehensive review of the AI methodologies integrated within this context, encompassing materials informatics, density functional theory, molecular dynamics, and finite elements analysis. We further delve into the transformative role of AI within process engineering, manufacturing, and industry 4.0, with a focus on manufacturing process optimization techniques. Highlighting the importance of active learning, self-correcting processing, and digital twins in the era of smart manufacturing, this review underscores the impact of big data and data quality. The paper provides an insight into the challenges and future prospects, pointing towards the tremendous potential AI holds for revolutionizing the field of materials science. • Comprehensive exploration of AI methods in Materials Design and Discovery. • Review of the transformative role of AI within process engineering. • Discussion on the importance of data quality and quantity in the era of Big Data. • Insight into challenges and potential of AI in the field of Materials Science. [ABSTRACT FROM AUTHOR]

• The mechanism of inhibiting the generation of methane and improving the selectivity of olefin on the Co(020) surface was found. • The paper investigates the reaction mechanism and elementary reaction kinetics of the cobalt carbide-catalysed FTO process by quantum mechanical methods. • The DFT study of Fischer–Tropsch synthesis of low carbon olefins on Co 2 C is limited to C 1 and C 2 species. In this paper, the generation mechanism of ethylene, propylene and butene will be further studied. Fischer–Tropsch Synthesis to lower olefins (FTO) is an important non-petroleum route to produce lower olefins. Nanoprisms Co 2 C has been discovered as a promising FTO catalyst possessing high selectivity to olefins and low CH 4 selectivity for its exposing (020) facet. Density Functional Theory (DFT) was used to understand the reason for inhibiting methane formation, the chain growth mechanism and dominant formation pathway of three main low olefins. The results show that the activation energy for CH 2 * to couple with CH* (0.51 eV) was much lower than that for further hydrogenation to form CH 3 * (0.66 eV), which was the key species to produce methane. Therefore, the mechanism inhibiting methane formation was Co 2 C(020) promoting CH 2 *-CH*coupling rather CH 2 * hydrogen. Moreover, it can be predict that the carbon chain would not grow too long, because the coupling activation energy for the C 1 -C 1 coupling, C 1 -C 2 coupling, C 1 -C 3 coupling were 0.51 eV, 0.54 eV and 0.69 eV, respectively. At last, it can be predicted that propylene was the easiest to produce, followed by ethylene and butylene, because their barrier energy were 1.58 eV, 1.64 eV and 2.12 eV, respectively. [Display omitted] [ABSTRACT FROM AUTHOR]

• One new 2D Y(III) metal-organic framework based on Tris(3'-F-4'-carboxybiphenyl)amine was synthesized and characterized. • Y-MOF exhibited thermal stability and water-stable stability. • Y-MOF could instantly and sensitively detect Cr 2 O 7 2−, CrO 4 2−, and nitrofuran antibiotics in aqueous solution. • The quenching mechanism could be mainly attributed to competitive absorption, and electron transfer mechanism. By using tris(3'-F-4'-carboxybiphenyl)amine (H 3 TFBA) and rare earth element Y(III), one 2D layered structure with the formula {[Y(TFBA)(H 2 O) 2 ]·4H 2 O·DMF} n (1) , has been solvothermal synthesized and fully characterized. Structural analyses demonstrated that the central Y(III) ions were interconnected by deprotonated TFBA3− to produce a 2D layer, and the neighboring layers were developed into a 3D supramolecular structure through hydrogen-bonding interactions. Powder X-ray diffraction (PXRD) of 1 exhibited excellent different pH and solvent stability. Luminescent experiment indicated that 1 could instantly and sensitively detect Cr 2 O 7 2−, CrO 4 2−, NFZ and NFT in aqueous solution with low detection limits of 2.27 × 10−5 M, 2.03 × 10−5 M, 3.4 × 10−6 M, 1.09 × 10−5 M, respectively. Moreover, convenient and naked-eye detection were also provided by exquisitely made 1 fluorescence test papers and mixed matrix membranes (MMMs). Importantly, the possible quenching reasons have been thoroughly examined, which were supported by PXRD analysis, UV-vis spectra, luminescence experiments and density functional theory (DFT) calculation. [Display omitted] [ABSTRACT FROM AUTHOR]

The Dirac cone in the single-layer graphene limits its application in electronic devices such as Schottky barrier diodes and field-effect transistors. Thus, we make the novel heterostructures based on graphene to solve this problem. The electronic and optical properties of pristine and Ag/Au/Cu-doped graphene/MoS 2 heterostructures are investigated by using the density functional theory. For the Ag/Au/Cu-doped MoS 2 monolayer, the results show that they are magnetic. Their bands across the Fermi level, which indicates these systems are metallic. For the Ag/Au/Cu-doped graphene/MoS 2 heterostructures, they are metallic and nonmagnetic. Especially in the Au-doped graphene/MoS 2 , the Dirac cone opens about 66 meV. It means that Au-doped graphene/MoS 2 has the potential to be a candidate material for high speed electronic devices. Compared with pristine heterostructure, the probability of electron transition in the low energy region is the enhanced in Ag/Au/Cu-doped systems. The optical absorption coefficient of doped heterostructure is enhanced in the range of 0–0.4 eV and 1.7–2.7 eV. This work indicates that these heterostructures have a certain potential in the application of nanodevices. [Display omitted] • This paper confirms that the graphene can adsorb on Ag/Au/Cu-doped MoS 2 monolayer stably. • This paper finds that the Dirac cone in the Au-doped graphene/MoS 2 heterostructure opens about 66 meV. • The introduction of Ag/Au/Cu atoms in graphene/MoS 2 heterostructure can make the electron transfer at low energy. • The optical absorption coefficient is improved in these doped heterostructures. [ABSTRACT FROM AUTHOR]

With the development of industrialization, the use of mercury in industry has become more and more widespread, causing serious impacts on the environment. It is therefore urgent to find new effective ways to combat mercury pollution. In this paper, The effect of C, O, P, Ni and Au doping on the adsorption of Hg atoms by WS 2 has been investigated based on the first nature principle of density functional theory. The electronic structures and optical properties of the adsorbed systems were calculated after atomic doping. The results show that the absolute value of the adsorption energy of the intrinsic adsorption system is small and does not favour the adsorption of Hg on WS 2. However, after C, P, Ni and Au doping, the adsorption energy of the system is significantly increased and a strong charge transfer between WS 2 and Hg atoms occurs, as well as a significant change in the band gap of the structure. This suggests that atomic doping favors the adsorption of Hg by WS 2. The effect of O doping on the adsorption system is not significant. In addition, a study of the optical properties revealed that the static dielectric constants of the system appeared to increase to varying degrees after the doping of the atoms. The doping of P, Ni and Au atoms increases the light absorption coefficient and contributes to the photocatalytic efficiency of the structures. The doped atoms cause a red shift in the reflectivity peak of the adsorbed system. In summary, the doping of C, P, Ni and Au enhances the adsorption of Hg atoms on WS 2. O doping has less effect on the adsorption of Hg on WS 2. • In this paper, the effect of C, O, P, Ni and Au doping on the adsorption of Hg atoms by WS2 was investigated. • The results show that atomic doping favors the adsorption of Hg by WS2. • Atomic doping alters the electronic properties of the structure. • Atomic doping alters the optical properties of the structure. [ABSTRACT FROM AUTHOR]

The use of corrosion inhibitors for steel rebar in concrete is one of the best-demonstrated methods to mitigate the corrosion process and extend the service life of reinforced concrete structures exposed to chloride laden environment. However, the research progress on corrosion inhibitors for reinforcing steel is slow and classical, as the traditional experimental methods revealed. Recently, the application of computational methods, such as density functional theory (DFT) and molecular dynamics (MD) simulation, to corrosion research has become an essential area for gaining more insights into the detailed mechanisms of corrosion as well as identifying ways and means of technological innovation. This paper presents a systematic review of the research progress and advances in the molecular simulation of corrosion inhibitors for steel in concrete. The DFT calculations conducted on different inhibitor molecules were reviewed, and the related theoretical chemical reactivity parameters along with the donor-acceptor process were discussed. In addition, the MD simulations of various molecule/surface adsorption systems were studied, considering different steel substrates. The valuable insights gained from the computational models were introduced and consolidated into the experimental inhibition efficiency. Finally, the challenges and future perspectives of the research topic are highlighted. This paper is believed to promote the utilization of theoretical methods in corrosion research of reinforcing steel for a deep understanding of the corrosion process at the atomic level and innovative design of corrosion-resistance materials. [Display omitted] • Atomistic modeling and simulation of corrosion inhibitors for reinforcing steel are reviewed. • Research progress and advances are highlighted. • Theoretical reactivity parameters and adsorption behavior are correlated to experimental inhibition efficiency. • Molecular modeling provides a fundamental understanding of the corrosion mechanism. • Computational methods can derive the innovation process for corrosion-resistance materials. [ABSTRACT FROM AUTHOR]

• Simple and economic D-π-A- chalcone. • Selective Fe3+ metal sensing via PET quenching effect in water. • Selective metal ions detection with low LOD and LOQ. • Mechanistic study using DFT calculations. • Colorimetric response of the probe towards ions using a filter paper-based study. Chalcone with high conjugation is a key structural motif in biologically active molecules and has found utility as a dye. These molecular frameworks provide coordination sites for metal ions, attracting scientific interest worldwide. Chalcone (3g) was synthesized using the Claisen–Schmidt condensation as a good donor-pi-acceptor system (D-π-A), that showed intramolecular charge transfer (ICT). Chalcone 3g was soluble in water and showed maxima in UV visible and fluorescence emission spectra, and it also exhibited a broad-spectrum peak at 572 nm. Chalcone 3g showed the detection of different metal ions like Li+, Na+, K+, Mg2+, Cu2+, Zn2+, Fe3+, and Al3+ions in UV–visible and fluorescence spectroscopy while able to specific detection of Fe3+ ions at 572 nm among all other metals with high sensing properties and detection limit. An increase in the metal ion concentration gradually quenched the absorption of chalcone 3g due to the restriction in internal charge transfer. We performed Job's plot to obtain the stoichiometry of chalcone 3g with Fe3+ metal, which was observed to be a 1:1 ratio (LOD and LOQ). A study of chalcone 3g coated filter paper strip was performed, which helped detect Fe3+ ions with reduced colour intensity. Chalcone 3g and metal complexes were calculated theoretically using a Density Functional Theory (DFT) with the B3LYP module of the DMol3. This study suggested that the complexation of 3g and Fe3+ found stable. Herein, we are reporting a simpler chalcone for selective metal ions detection with low LOD and LOQ, which can be helpful in the further development of an easy and convenient metal-sensing fluorescent probe. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • The paper introduces a novel two-dimensional inorganic inorganic graphenylene based on indium nitride (IGP-InN). • The material demonstrates dynamic and thermal stability at elevated temperatures (700 K) and exhibits competitive cohesive energy compared to its hexagonal InN counterpart. • An indirect band gap transition with energy (E gap) of 2.49 eV was noted, making IGP-InN suitable for optoelectronic applications in the UV visible. • An accentuated decrease in the E gap can be noted for tensile strains, with a variation of 1.19 eV. • A transition to a planar structure at tensile strains higher than 4% was observed, and a new symmetry (P 6/ m) was found. This paper reveals the structural, electronic and mechanical properties of a novel inorganic graphenylene based on indium nitride (IGP-InN). The IGP-InN was characterized via density functional theory (DFT) simulations. The phonon dispersion shows the dynamic stability of IGP-InN, and molecular dynamics simulations confirm its thermal stability up to 700 K. Besides the electronic properties, the indirect band gap transition with energy (E gap) of 2.49 eV makes IGP-InN suitable for optoelectronic applications under UV–visible. Also, the E gap tunability with mechanical strain was analyzed, with a decrease of 1.19 eV in the E gap for tensile strains. The structural buckling plays an important role, with a transition to a planar structure for tensile strains. This work reveals a new class of 2D materials, buckled inorganic graphenylenes, and provides valuable insights into designing and optimizing graphenylene-like materials. [ABSTRACT FROM AUTHOR]

Thermally Activated Delayed Fluorescent (TADF) molecules with Donor (D) -Acceptor (A) –Donor-Acceptor π-Conjugated Macrocycle structures have broad application potential in organic light-emitting diodes. In this paper, three D−A line type and one D−A−D−A π‑Conjugated Macrocycle molecules with same donor and acceptor groups are investigated using polarizable continuum model (PCM) combined with density functional theory (DFT) and time-dependent functional theory (TD-DFT) in solvent and film. It is found that the macrocyclic structure has a smaller energy gap (ΔEST) between the first singlet excited state (S1) and the first triplet excited state (T1) than the linear structure. The TADF property is also analyzed based on the calculation of spin–orbit coupling (SOC) and the (reverse) intersystem crossing (RISC) rates between S1 and T1. The macrocyclic molecules have larger SOC and faster RISC rates, which also well explains the experimental predictions and results. [Display omitted] • The macrocyclic structure has smaller △ES1-T1 as compared to the linear structure. • The macrocyclic molecules have larger SOC and faster RISC rates, which also well explains the experimental predictions and results. • Compared to the linear structure, the macrocyclic structure has a smaller reorganization energy and H-R factor. Thermally Activated Delayed Fluorescent (TADF) molecules with Donor (D) -Acceptor (A) –Donor-Acceptor π-Conjugated Macrocycle structures have broad application potential in organic light-emitting diodes. In this paper, three D − A line type and one D − A − D − A π‑Conjugated Macrocycle molecules with same donor and acceptor groups are investigated using polarizable continuum model (PCM) combined with density functional theory (DFT) and time-dependent functional theory (TD-DFT) in solvent and film. It is found that the macrocyclic structure has a smaller energy gap (ΔE ST) between the first singlet excited state (S 1) and the first triplet excited state (T 1) than the linear structure. The TADF efficiency is also analyzed based on the calculation of spin–orbit coupling (SOC) and the (reverse) intersystem crossing (RISC) rates between S 1 and T 1. The macrocyclic molecules have larger SOC and faster RISC rates, which also well explains the experimental predictions and results. [ABSTRACT FROM AUTHOR]

Two-dimensional nanolayered Mo 2 CT x is an excellent electrode material due to its large surface area and high conductivity. In this paper, Mo 2 C powders and metal Ga with the molar ratio of 1:3 as raw materials were used to prepare phase-pure Mo 2 Ga 2 C ceramic materials by non-pressure sintering at 750 °C, and two-dimensional nano-layered Mo 2 CT x materials were etched successfully using a facile oil bath method by HF. Capacitive behaviors of flexible and freestanding Mo 2 CT x film electrode prepared by the facile vacuum filtration in 1 M H 2 SO 4 , 1 M Na 2 SO 4 and 1 M NaOH electrolytes were systematically investigated for the first time. Mo 2 CT x film electrode exhibits the pseudo-capacitive behavior in H 2 SO 4 electrolyte, while double layer capacitance is presented in Na 2 SO 4 and NaOH electrolytes. The maximum volumetric specific capacitance of 563.05 F/cm3 at 2 mV/s is in H 2 SO 4 electrolyte, corresponding to the mass specific capacitance of 154.26 F/g. This is due to the obvious redox reaction in sulfuric acid solution Notably, density functional theory (DFT) calculation was executed to investigate the capacitive behavior and mechanism of the Mo 2 CT x film electrode in the three different electrolytes. [ABSTRACT FROM AUTHOR]

• Solubility of β-HMX in three binary mixed solvent systems was measured by the laser dynamic method. • Six thermodynamic models were used to correlate the solubility of β-HMX. • The thermodynamic properties' microscopic mechanisms of β-HMX were revealed by DFT calculations and MD simulations. Octogen (HMX) is the most powerful military explosive in current use. However, the unclear thermodynamic molecular mechanisms severely limit the development of its production process. In this paper, the solubility of β-HMX in three binary mixed solvent systems (acetone + ethanol, acetone + dichloromethane, acetone + toluene) was measured via a dynamic method at temperature ranging from 283.15 to 313.15 K under atmospheric pressure. The experimental results reveal that the solubility of β-HMX in these binary mixed solvent systems is positively correlated with acetone molar fraction and temperature, and the solvent composition has a greater impact on its solubility compared with the temperature. Moreover, the solubility of β-HMX is further correlated with the Van't Hoff equation, modified Apelblat equation, CNIBS/R-K model, Jouyban-Acree-Van't Hoff model, Jouyban-Acree-Apelblat model and NRTL model, and the modified Apelblat equation can give better fitting result (ARD = 8.101 × 10−3, RMSD = 1.065 × 10−5). Finally, the microscopic mechanism of the thermodynamic properties of β-HMX in binary mixed solvents is revealed by investigating the types, intensity and interaction sites of interactions based on density functional theory (DFT) and molecular dynamic (MD) simulation. The results demonstrate that both acetone molecules and ethanol molecules can form certain intermolecular interactions with β-HMX molecules, which are the main driving force of solubilization. In contrast, solvent–solvent interactions have an antagonistic effect on the solubility of β-HMX in mixed solvents. This work can further be informative for researchers in the field of energetic material for the solubility evaluations and provide a reference for the industrial production and performance enhancement of HMX in the future. [ABSTRACT FROM AUTHOR]

Mycophenolic acid (MPA) is an immunosuppressant widely used in transplantations, for which therapeutic drug monitoring (TDM) has proven beneficial. There is furthermore a need to develop affordable, rapid, and benchtop analytical methods to perform TDM of MPA in a point-of-need setting. In this paper, we report for the first time the Raman fingerprint region and surface-enhanced Raman spectroscopy (SERS) vibrations of MPA through density functional theory calculations. The output of these simulations was compared with experimental data from electrochemically assisted SERS, i.e. application of a well-defined potential or sequence of potentials in SERS assays. The systematic electrochemically assisted SERS experimental study was carried out to understand the adsorption behaviour of MPA on gold nanopillars (AuNPs) when different potentials were applied. We found that MPA interacts with the AuNPs through its benzofuran heterocycle and carboxylic acid group. Applying different potentials on the SERS substrate resulted in band shifts, which we hypothesise to originate from molecular reorientation on the metal surface. Moreover, an electrochemically assisted SERS assay was developed and carried out on a portable Raman spectrometer. We show that MPA detection can be performed in less than 5 min in a clinically relevant concentration range (1 – 50 µM), with improved repeatability compared to a SERS assay without any applied potential (overall RSD decrease from 34.6 % to 18.5 %). [Display omitted] • First Raman and SERS vibrational study of mycophenolic acid (MPA) through DFT. • MPA molecular orientation on Au Nanopillars was studied. • An electrochemically assisted SERS assay was developed for MPA determination. • Quantification of MPA in a clinically relevant range (1–50 µM) in PBS. [ABSTRACT FROM AUTHOR]

Efficient detection and timely resolution of internal faults within synthetic ester oil transformers are imperative for ensuring the stability of power systems. This paper proposes the utilization of MoSTe monolayer modified with Cu n and Pd n (n=1–3) clusters for detecting internal fault gases (C 2 H 2 , C 2 H 4 , and CH 4) in transformers. The adsorption mechanism and electronic properties of target gases on the modified substrate surface are systematically studied through density functional theory analysis of adsorption energy, density of states, and deformation charge density. The results indicate that TM n clusters possess the capability to enhance the reactivity of the MoSTe surface, leading to varying degrees of improvement in conductivity and adsorption capacity. Different target gases exhibit distinct adsorption characteristics, with the modified monolayer showing strong adsorption capabilities for C 2 H 2 and C 2 H 4. The calculation of work function and recovery time further reveal the promising potential of Pd n -MoSTe monolayer as resistive gas sensing materials for detecting C 2 H 2 and C 2 H 4 , while Cu n -MoSTe monolayer are also identified as high-quality candidates for C 2 H 4 sensing materials. This study is expected to facilitate the practical application of MoSTe monolayer in the field of transformer operational state monitoring, providing new insights for exploring novel gas sensing materials. • The conductivity of the TM n clusters modified MoSTe monolayers is consequently improved to different extents compared with the initial MoSTe substrate. • Combined adsorption parameters, DOS and DCD analysis reveal that the adsorption of C 2 H 2 and C 2 H 4 on TM n -MoSTe monolayers is chemisorption, while the adsorption of CH 4 is weak physisorption. The adsorption capability ranking is: C 2 H 2 > C 2 H 4 > CH 4. • The variation of work function and band gap demonstrate that the adsorption of target gases can improve the surface properties of substrate. This effect is particularly pronounced in the TMn-MoSTe/C 2 H 2 and TM n -MoSTe/C 2 H 4 systems. • The recovery time reveals the promising potential of Pd n -MoSTe monolayer as sensing materials for detecting C 2 H 2 and C 2 H 4 , while Cu n -MoSTe monolayer is suitable for rapid recovery of C 2 H 4 under ambient conditions. [ABSTRACT FROM AUTHOR]

Synergistic effects of mixed oxides have the potential to improve sensing performances of environmental, domestic and industrial monitoring devices. However, mixed oxides often come in the form of separate particles and are thus addressed separately by the environment, instead of capitalizing on the interface between the metal oxides. This paper describes a new core@shell gas sensing material of tetrapodal zinc oxide with a surface coating of crystalline copper oxide(t-ZnO@CuO). The special surface conversion strategy yields a unique, self-assembled and pinhole-free coating of CuO nanoplatelets. The morphologies, structural, chemical and gas sensing properties of the heterostructure were investigated. To evaluate the sensing properties of the heterostructure, t-ZnO@CuO was fabricated as nanosensors, consisting of one core-shell rod of CuO-coated crystalline ZnO. The single core@shell rod showed high selectivity towards hydrogen already at comparatively low operation temperatures of 150 °C. Computational calculations based on the density functional theory (DFT) have been carried out to understand the interaction of the H 2 gas molecule with the surface of the CuO nanostructures. The surface conversion was done wet chemically and is a novel method for generating heterostructures that can be potentially transferred to heterojunctions with unique properties for chemosensors. [Display omitted] • A perfect coating of amorphized nanoplatelets of CuO with t-ZnO rods were obtained. • Absolute selectivity for H 2 was obtained from single microrod t-ZnO@CuO sensors. • The selectivity for H 2 over VOCs is due to complete coverage of CuO on t-ZnO arm. • Hetero2 structure (two substitutional Cu atoms) exhibits stronger interaction of H 2. • Bader charge analysis confirms Hetero2 structure as a favourable interaction site. [ABSTRACT FROM AUTHOR]

[Display omitted] • The fluorescence quenching of the probes P1 and P2 is due to the PET process, while the strong fluorescence of P3 originates from the ICT process. • The differences in hydroxyl positions and deprotonation are responsible for the different intramolecular interactions of the products. • The deprotonated form of the product is the real experimental product, and only this product emits strong fluorescence in the NIR fluorescence region. As one of the gaseous signaling molecules in biological systems, hydrogen sulfide(H 2 S) is involved in numerous physiological processes and diseases. Therefore, rapid, effective, and real-time detection of H 2 S is of great importance. Based on its excellent optical properties, dicyanoisophorone has attracted much attention in recent years, and a large number of corresponding probes have been developed to detect H 2 S in biological systems. In this paper, the fluorescence mechanisms of three dicyanoisophorone-based fluorescent probes are investigated and the near-infrared (NIR) fluorescence attribution of the products is discussed by density-functional theory and time-dependent density-functional theory methods. Frontier molecular orbital analysis shows that the non-fluorescence of the probes is attributed to the photo-induced electron transfer process. Structural change and reduced density gradient analyses indicate that the position of the hydroxyl group and the deprotonation have a non-negligible influence on the interactions within the products. The five- or six-membered ring-like structures formed by interactions make the molecule stain as a planar and the fluorescence emission, while the twist exists the fluorescence quenching. In addition, spectral information shows that the emission of NIR fluorescence originates from the deprotonated form of the product. [ABSTRACT FROM AUTHOR]

[Display omitted] • The role of C, C + H, CH and CH + H in hydrogen permeation was determined. • Minimum energy pathways for hydrogen diffusion were explored by CI-NEB method. • C atom in carbon-containing species controls inhibitory effect. • Substrate relaxation greatly reduce hydrogen diffusion barrier. This paper investigates the role of carbon-containing impurities (i.e. C, C + H, CH, and CH + H) playing in hydrogen diffusion into Pd(1 0 0) subsurface. Energetics and structures for adsorptions and absorptions of hydrogen were explored with variational coverages and locations of adsorbates by density functional theory, and then minimum energy pathways were cautiously searched out by climbing image nudged elastic band method. Surface relaxation and reconstruction effects were also concerned. Quantum simulations reveal that C and CH strongly bond to hollow site and lead to charge density redistribution and structural change of Pd(1 0 0) surface, and thus predominantly affect hydrogen penetration behavior. [ABSTRACT FROM AUTHOR]

• A heterostructure consisting of Co@NC and NiMo-LDH was achieved. • Electron coupling in heterogeneous structures accelerates the electron transport rate. • The DFT results confirm the synergetic effect between the Co@NC and NiMo-LDH. • The assembled Zn-air battery exhibit a high paek density of 210 mW cm-2. It remains an urgent task to design electrocatalysts with fast oxygen evolution reaction (OER) kinetics and enriched active sites for flexible Zn-air batteries. In this paper, a structure engineering strategy is proposed to design an electrocatalyst with a heterostructure comprising Co@NC and NiMo-LDH on carbon cloth, which serves as an air electrode for a quasi-solid-state Zn-air battery. This unique heterostructure significantly enhances electrocatalytic activity, producing low OER overpotentials of 198 mV at 10 mA cm-2. Moreover, the assembled rechargeable Zn-air battery exhibits a high peak density and long cycle stability. Density functional theory calculations indicate that the multimetallic heterostructure induced synergistic and electronic coupling effects among the metal active sites, facilitating rapid ion and electron transport during the OER process. In addition, the migration of oxygen species at the Ni and Mo sites reduces the reaction potential barrier, resulting in a low OER overpotential of 160 mV. The construction of multi-metallic heterostructures enables optimisation of the electronic environment around the active sites and synergistic enhancement of the OER activity, leading to high performance quasi-solid-state Zn-air batteries. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of s -triazine derivatives appended with medicinal potent scaffolds. • DFT studies of synthesized compounds. • Antimicrobial evaluation of synthesized compounds. • ADMET analysis. This paper introduces a series of novel s-triazine analogues (designated as compounds (14 – 26) incorporating diverse bioactive heterocyclic scaffolds such as 1-adamantylamine, sulfamerazine, sulfadiazine, morpholine, 2-amino-5-methylthiazole, n-phenylpiperazine, and n-ethyl piperazine. These analogues were meticulously incorporated due to their potential medicinal relevance. Their antimicrobial properties were evaluated against Pseudomonas chlororaphis and Malassezia furfur. Notably, compounds 20 and 26 , derived from distinct synthetic schemes, demonstrated the highest activity, with IC 50 values of 57.66±0.47 and 17.33±0.47 µg/mL, respectively, against Pseudomonas chlororaphis , and IC 50 values of 43.66±0.57 and 37.66±0.57 µg/mL, respectively, against Malassezia furfur. A comprehensive analysis utilizing Density Functional Theory (DFT) was employed to validate the experimental findings. This manuscript encapsulates the synthesis, biological assessment, and computational scrutiny of the novel s -triazine analogues, shedding light on their potential as antimicrobial agents and providing insights into their molecular characteristics. The ADMET analysis showed that the synthesized compounds had pharmacokinetic properties that are potentially suitable for clinical use. [Display omitted] [ABSTRACT FROM AUTHOR]

• Differentiation of DL-Glu and DL-Glu·H 2 O by terahertz spectroscopy. • Characterization of the dehydration process of DL-glutamic acid monohydrate and validation of the results. • Data will be made available on request. • The inter- and intramolecular hydrogen bonding of DL-Glu and DL-Glu·H 2 O was analyzed. The dehydration process involves the dissociation and reorganization of hydrogen bonds, and for the characterization of the dehydration process of amino acid-based hydrates, the analysis of their molecular vibrational modes and hydrogen bonds is still challenging nowadays. In this paper, the dynamic process of the dehydration of DL-glutamic acid monohydrate was monitored using terahertz spectroscopy. Quantitative simulations were performed on DL-glutamic acid and its monohydrate, with vibrational mode assignments and hydrogen bonding network analysis based on Density Functional Theory (DFT) for terahertz absorption peaks. The results show that the hydrogen bond stretching vibration is intermixed with atomic vibration. Specifically, the intermolecular hydrogen bond O 4 -H 9 ···O 2 of DL-glutamic acid exhibits a stronger vibration at 2.43 THz. Furthermore, the intramolecular hydrogen bond O 5 -H 11 ···O 4 in DL-glutamic acid monohydrate shows significant changes in bond length and bond angle at 1.85 THz. These findings validate the effectiveness of terahertz spectroscopy in monitoring the transformation process of the hydrate and the analysis of the hydrogen bond. [Display omitted] [ABSTRACT FROM AUTHOR]

The problems of poor Faraday efficiency and high overpotential usually limit electrochemical nitrogen reduction (NRR) catalysts. In this paper, 28 different transition metal single-atoms (TM-SAs) supported on W 2 N 3 (TM@W 2 N 3) were designed by density functional theory (DFT) for catalytic N 2 reduction. The stability, N 2 activation capacity, selectivity and NRR mechanism of TM@W 2 N 3 were analyzed. Following the screening process, only 9 TM@W 2 N 3 (TM=Sc, Ti, V, Co, Cu, Y, Mo, Ag, W) structures were identified as exhibiting high stability, strong activation capacity and high NRR selectivity. And then N 2 activation mechanism of V@W 2 N 3 , Mo@W 2 N 3 and W@W 2 N 3 , as well as the Gibbs free energies of its four NRR reaction pathways were further discussed. The overpotentials (η) of Mo@W 2 N 3 and V@W 2 N 3 to NRR are 0.129 V and 0.470 V, respectively. The overpotential (η) of W@W 2 N 3 is the lowest at 0.059 V, while its catalytic activity is the highest. V@W 2 N 3 and W@W 2 N 3 are more likely to follow the distal pathway for NRR, while Mo@W 2 N 3 is more likely to follow the enzymatic pathway. This study offers some theoretical foundation and reference for the design of new and efficient electrocatalytic NRR catalysts. [Display omitted] • 28 transition metal supported on W 2 N 3 (TM@W 2 N 3) were designed by DFT for NRR. • Analyzed TM@W 2 N 3 : stability, N 2 activation capacity, selectivity and NRR mechanism. • N 2 activation mechanism of V@W 2 N 3 , Mo@W 2 N 3 and W@W 2 N 3 for NRR pathways were discussed. • V@W 2 N 3 and W@W 2 N 3 follow the distal pathway, Mo@W 2 N 3 follows the enzymatic pathway. • W@W 2 N 3 exhibits the lowest overpotential (η=0.059 V) and the highest catalytic activity. [ABSTRACT FROM AUTHOR]

Photocatalysis is an ideal method for the removal of tetracycline hydrochloride (THC) in water, but it remains challenging, mainly due to the rapid recombination of electron-hole pairs in the catalyst. In this paper, BiVO 4 is prepared by in-situ piezoelectric assisted method (BVO-U) for the first time and applied to the piezo-photocatalytic degradation of THC. It is found that the two catalysts (BVO prepared by stirring assisted method and BVO-U) have similar structures and chemical states, but they exhibit different piezoelectric properties. It is worth mentioning that the degradation efficiency of BVO-U (90 %) is higher than that of BVO (83 %) under ultrasonic coupled light irradiation. In addition, the mechanism is revealed through density functional theory (DFT) calculations, which suggests that the dipole moment of BVO-U increased, promoting the separation of photo-generated carriers, thereby improving the catalytic activity. These findings highlight the great potential of in-situ piezoelectric-assisted synthesis of BVO in piezo-photocatalytic degradation and provide an idea for designing efficient catalysts in the future. [Display omitted] • BVO-U is firstly prepared by in-situ piezoelectric assisted method. • The polarization of BVO-U significantly inhibits carrier recombination. • The piezo-photocatalytic activity of BVO-U is explored. • The non-radiative transition may effect piezo-photocatalytic performance. [ABSTRACT FROM AUTHOR]

Fluoride pollution is a problem of increasing concern to global public health, and it is important to reduce the concentration of fluoride ions in water. In this paper, the composite adsorbent (Al 2 O 3 -COF) of Al 2 O 3 and melamine polymer network (MPN) was prepared by the solvothermal method, and the physicochemical properties of the material were characterized. The characterizations showed that Al 2 O 3 -COF had a porous and loosely packed morphology, and the adsorption behavior conformed to the pseudo-first-order kinetic and the Langmuir isotherm model. This study showed that Al 2 O 3 -COF exerted the synergistic effect of Al 2 O 3 and COFs to adsorb fluoride, with an adsorption capacity superior to that of a single alumina at 66.2 mg/g. The adsorption performance test showed that the interfering anions (PO 4 3-, Cl-, Br-, NO 3 -, SO 4 2-) had little effect on the adsorption performance of Al 2 O 3 -COF while maintaining a fluoride removal rate of over 83 %. After 5 cycles of recycling, more than 75 % of fluoride ions could also be removed. In addition, insights into the adsorption mechanism of Al 2 O 3 -COF, mainly through ion exchange and chemisorption, were calculated by density functional theory. This experiment is to apply COFs in the field of F- adsorption, which can provide ideas and guidance for future research. [Display omitted] • Al 2 O 3 -COF adsorbent in the form of yellowish powder was prepared by solvothermal method. • For the first time, COF materials were applied to the field of adsorption and fluorine removal. • The maximum adsorption capacity of the Al2O3-COF adsorbent was 66.2 mg/g. • Al 2 O 3 -COF possesses excellent adsorption regeneration capacity and has good economic benefits. • The adsorption mechanism was found to be mainly chemisorption and ion exchange after DFT calculations. [ABSTRACT FROM AUTHOR]

• A Ni-doped Fe 2 O 3 electrocatalyst is prepared by a solvent-free method. • Ni enables the crystalline phase of Fe 2 O 3 to transform γ-Fe 2 O 3 into α-Fe 2 O 3. • α-Fe 2 O 3 leads to the more thermodynamically favourable NO 3 RR process. • α-Fe 2 O 3 -Ni-CB shows the high electrocatalytic NO 3 RR activity and selectivity. Electrocatalytic nitrate reduction reaction (NO 3 RR) provides an alternative to the conventional Haber-Bosch process for ammonia synthesis and is an effective method for removal of nitrate ions from polluted waters, which is highly significant from both energy and environmental perspectives. However, NO 3 RR involves the complex eight-electron process alongside various nitrogen-containing intermediates and is also in competition with hydrogen evolution reaction, thus demanding highly active and selective electrocatalysts. In this work we prepare a Ni-doped Fe 2 O 3 electrocatalyst via a solvent-free route. It is found that the addition of Ni induces the crystalline-phase transformation of Fe 2 O 3 from γ-Fe 2 O 3 to α-Fe 2 O 3. The density functional theory (DFT) results reveal that compared to γ-Fe 2 O 3 , α-Fe 2 O 3 gives rise to a lower potential-determining step (PDS) energy barrier, leading to the more thermodynamically favourable reaction. By modulating the crystalline phase, the optimal catalyst achieves high ammonia yield rates of > 5000 μg h−1 cm−2 and faradaic efficiencies of > 90 %, showcasing its high electrocatalytic activity and selectivity. From this perspective, this paper provides new insights and strategies for the green nitrate-to-ammonia conversion. [ABSTRACT FROM AUTHOR]

• Different crystalline forms of Nb 2 O 5 were prepared by simple ball milling and preparative methods. • The material structure was calculated based on density functional theory. • The material obtains very excellent electrochemical properties. Lithium-ion batteries (LIBs), extensively utilized today, encounter challenges with anode materials, such as capacity degradation and shortened cycle life during prolonged cyclic charging and discharging. These issues significantly hinder further advancements and applications of LIBs. Among various innovative anode materials, niobium pentoxide (Nb 2 O 5) has garnered considerable interest due to its high specific capacity and exceptional cycling stability. However, different crystal types of Nb 2 O 5 have different structures and properties, so they need to be studied in depth to find better anode materials for LIBs. In this paper, pseudo-hexagonal (TT-Nb 2 O 5), orthorhombic (T-Nb 2 O 5), and monoclinic (H-Nb 2 O 5) crystalline forms of Nb 2 O 5 have been prepared by simple ball milling and calcination methods. We have calculated the structural model of the material based on the density flooding theory (DFT), and the results have demonstrated that the T-Nb 2 O 5 has a large structural advantage, which is characterized by a very low diffusion energy barrier, a low internal resistance, and a higher conductivity. The electrochemical properties of the material were also analyzed, and T-Nb 2 O 5 has excellent cycling stability and rate performance. After 200 cycles (at 0.1A/g), the specific capacity of T-Nb 2 O 5 was maintained at 440.8mAh/g. 3000 cycles at high current (at 5A/g) maintained a specific capacity of 95mAh/g. T-Nb 2 O 5 has great potential, which has already been proved. With the continuous pursuit and development of energy storage technology, we believe that the research of different crystalline types of Nb 2 O 5 will provide us with more efficient and reliable energy storage solutions. [ABSTRACT FROM AUTHOR]

Understanding how solids melt and determining their melting temperatures is of great significance for studying the properties of materials. Based on the main idea of Lindemann's melting criterion and the first-principles calculation of density functional theory, we proposed the atomic mean square displacement method to predict the melting temperature of the material. In this paper, the application range of this method for calculating melting temperature is extended. 8 kinds of Ⅱ-Ⅵ compounds were selected as verification objects. The results show the accuracy of our method in predicting the melting temperature of Ⅱ-Ⅵ compounds. [Display omitted] • Based on the main idea of Lindemann melting criterion and first principles calculations of density functional theory, we propose the atomic azimuthal shift method to predict the melting temperature of materials. This article expands the application scope of this method for calculating melting temperature. [ABSTRACT FROM AUTHOR]

• The bipolar COF-GZU1 structure was successfully designed. • The prepared COF-GZU1 films exhibited high specific surface area, crystallinity and porosity. • The ordered porous structure facilitates electron conduction and ion mass transfer. • Great electrochromic properties and regulation. Because of the ordered and loose structure, covalent organic framework (COF) holds broad promise in the field of electrochromism, but the simple color change limits its application and development. A bipolar and polychromatic COF-GZU1 was successfully designed and prepared in this paper. The structure, electrostatic potential and orbital structure of the COF-GZU1 were predicted and calculated using density functional theory, and the calculation results confirmed the feasibility of bipolar construction strategy. XRD, SEM, BET and GIWAXS further mutually established the successful synthesis of COF-GZU1, which exhibited high specific surface area, crystallinity and porosity. Results from electrochemical impedance spectroscopy, density of states analysis, and ion diffusion coefficient measurements verified that the ordered porous structure facilitates electron conduction and ion mass transfer, leading to a significant improvement in electrochromic performance. Moreover, the COF-GZU1 film displayed excellent electrochromic performance, providing polychromatic switching with a rapid response time (7.8/14.5 s and 1.0/12.6 s for coloring/bleaching process) and high coloring efficiency (112.8 and 127.8 cm2∙C-1 at 799 and 570 nm). These results collectively demonstrate the superiority of the COF-GZU1 film and suggest that the bipolar COF design strategy could pave the way for new and high-performance polychromatic electrochromic materials. [ABSTRACT FROM AUTHOR]

[Display omitted] • Amino-modified UI0-67 with ultrahigh specific surface area and visible light response was successfully synthesized. • The performance of UIO-67-NH 2 degraded MO under optimal conditions was 4.548 times that of P 25. • The Fe3+ and NO 3 − enhanced the catalytic performance, while Na+, Zn2+, Cu2+, Cl−, CO 3 2−, and PO 4 3− inhibited it. The presence of ions in wastewater can have significant impact on photocatalytic performance. In this paper, the ZrCl 4 and 2-amino-4,4′-biphenyldicarboxylic acid reacted in N,N-dimethylformamide solvent to produce light yellow UIO-67-NH 2. The structure and physical and chemical properties of UIO-67-NH 2 were characterized by elemental analysis, Fourier transform infrared (IR), thermogravimetric (TGA), X-ray powder diffraction (XRD), scanning electron microscope (SEM), N 2 adsorption/desorption isotherm and ultraviolet–visible light diffuse reflectance spectrum (UV–Vis DRS). The results showed that UIO-67-NH 2 had good thermal stability and visible light absorption properties. Its specific surface area and particle diameter were approximately 1282 m2·g−1 and 200 nm, respectively. The maximum rate of photocatalytic degradation of methyl orange (MO) by UIO-67-NH 2 under visible light irradiation was 4.000 mg·L−1·min−1, which was 4.548 times that of P 25. The results of the ion coexistence experiment showed that the Fe3+ and the NO 3 − enhanced the catalytic performance in the form of synergistic photocatalytic production of ·OH; the Na+, Zn2+, Cu2+, Cl−, CO 3 2− and PO 4 3− inhibited the photocatalytic performance. The higher the ion concentration, the more obvious their inhibition would been. The density functional theory (DFT) calculations and electrospray mass spectrometry (ESI-Ms) analysis indicated that highly electronegative groups of MO molecules were preferentially broken under the oxidation of hydroxyl radicals. [ABSTRACT FROM AUTHOR]

In this paper, density functional theory is used to study the electronic, magnetic and light absorption behavior of the Non-metallic atoms adsorbed and doped Ga 2 O 3 systems. The results show that the Non-metallic atoms adsorbed and doped can adjust the band structure and magnetic properties of Ga 2 O 3. The Non-metallic atoms adsorbed and doped Ga 2 O 3 systems will contribute to the design of nano-spintronics devices. In addition, charge transfer occurs between Ga 2 O 3 and Non-metallic atoms, indicating a covalent bond feature between Non-metallic atoms and uncoordinated atoms. In particular, the absorption spectra of the Non-metallic atoms adsorbed and doped Ga 2 O 3 systems have many strong visible light absorption peaks. The Non-metallic atoms adsorbed and doped Ga 2 O 3 systems have a wide regulatory range in the solar spectrum. These findings are of great significance for optimizing the properties of Ga 2 O 3 materials and developing new applications. [ABSTRACT FROM AUTHOR]

In this paper, we design and investigate the stability, electronic characteristics, and transport parameters of a series of 12 two-dimensional materials, including six ternary Al M X 3 and six quaternary Janus Al 2 M 2 X 3 Y 3 (M = Ge, Sn; X / Y = S, Se, and Te; X ≠ Y) monolayers by using first-principles calculations based on the density functional theory. The phonon spectra and Born elastic stability criteria are used to consider the stability of the studied materials. Our examinations indicate that, except for Janus Al 2 Sn 2 S 3 Te 3 monolayer, the other structures are structurally stable. While the ternary Al M X 3 monolayers are found to be indirect semiconductors, quaternary Janus Al 2 M 2 X 3 Y 3 structures can be either direct semiconductors or metallic (Al 2 Ge 2 S 3 Te 3). Interestingly, Mexican hat-like dispersion can be found in the topmost valence band of ternary Al M X 3 monolayers, which are not observed in their corresponding Janus structures. All studied semiconducting materials exhibit a high electron mobility, up to 1. 51 × 1 0 3 cm 2 V−1s−1 for Al 2 Sn 2 Se 3 Te 3 monolayer. The electron mobilities of the studied structures are high directional isotropic along the x and y axes and much higher than those of the hole mobility. The unique electronic and transport features of ternary Al M X 3 and quaternary Janus Al 2 M 2 X 3 Y 3 monolayers can be suitable for applications in electronic nanodevices. [ABSTRACT FROM AUTHOR]

The Dirac phonons have been widely attention due to their unique edge or surface states. However, research on their influence in the realm of thermoelectric transport in semiconductor materials remains limited. Here, we have systematically investigated the geometric structure, stability, electronic, thermal conductivity, and thermoelectric properties of the monolayer Ge 2 H 2 and Ge 2 based on density functional theory and the Boltzmann transport equation (BTE). The phonon spectrum of monolayer Ge 2 H 2 exhibits both Hourglass-type and Dirac-type phonon dispersion curves. The band structure of monolayer Ge 2 H 2 reveals a relatively large band gap of 1.02 eV (1.75 eV for HSE), indicating that it is a direct band gap semiconductor. These two features make monolayer Ge 2 H 2 an ideal material for exploring the effect of Dirac phonons on thermoelectric transport properties. In this paper, we determined that the lattice thermal conductivity (κ l) in Ge 2 H 2 is 0.59 Wm−1K−1 at 300 K, but undergoes a sharp increase upon removal of H atoms. This is mainly attributed to the disappearance of the Dirac phonons and the change of lattice vibration modes by removing the H atoms. While also exhibiting high carrier mobilities (134.86 cm2/Vs for holes) and extended scattering time (4.22 × 10−14 s for holes), indicative of excellent thermoelectric performance. With increasing temperature, the ZT max of p -type doping reaches 0.63 at 700 K in Ge 2 H 2. Remarkably, at 300K, the Hourglass-type phonon contributes only 5.94 % to κ l , while the Dirac phonon contributes 3.44 %. Further analysis reveals that the Dirac phonon within Hourglass-type in monolayer Ge 2 H 2 contributes 2.5 % to the ZT max at 300K. Our investigation elucidates the impact of Dirac phonons on thermoelectric properties, providing valuable insights for future design and exploration of high- ZT thermoelectric materials. • The phonon dispersion relations of monolayer Ge 2 H 2 feature Hourglass-type and Dirac-type phonons. • Compared to monolayer Ge 2 , the phonon dispersion relations, lattice vibration modes, and electronic band structure of monolayer Ge 2 H 2 are significantly altered. • Monolayer Ge 2 H 2 exhibits excellent thermoelectric properties, with high carrier mobility (134.86 cm2/Vs for holes) and extended relaxation time (42.2 fs for holes). • The Dirac phonon (17–19 THz) of monolayer Ge 2 H 2 contribute 3.44 % to total κ l and 2.5 % to ZT max for optimum p -type doping at 300K. [ABSTRACT FROM AUTHOR]

For the treatment of heavy metal (HM)-polluted wastewater, an increasing number of novel and practical adsorbents have been developed and applied, especially cellulose-based materials, which have received increasing attention from researchers in recent years. This research has mainly focused on the influencing factors, thermodynamics, and kinetics of HM ion removal, and the associated mechanisms have been investigated theoretically. Density functional theory (DFT) is typically combined with experimental research to develop new materials and investigate their applications, and considerable progress has been achieved. Parameters calculated by DFT, such as the adsorption or interaction energy (E ads), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), natural bond orbitals (NBOs), electrostatic potential (ESP), and Mulliken population, play a crucial role in the study of adsorption behaviour. In this paper, the developments in DFT calculations of the properties of cellulose-based materials, as well as the applications and technical factors related to the removal of HM ions and HM composite pollutants, are reviewed. Furthermore, our team has focused on DFT approaches such as the sequential investigation of adsorption structure → functional groups → key elements. This sequential approach was used to assess the removal of HM ions and complexation–decomplexation–recomplexation processes related to the adsorption of HM composite pollutants to provide insights and methods supporting the development and substantive application of cellulose-based materials. [Display omitted] • Cellulose-based materials showed excellent performance in HMs-contained wastewater. • DFT calculations played a key role in quantitative analysis of adsorption mechanism. • DFT calculations can predict and provide key non-experimental information. • Our research explored a set of DFT calculations routes suitable for HMs removal. • DFT can reveal the mechanism such as complexation-discomplexation-recomplexation. [ABSTRACT FROM AUTHOR]

In this paper, we discuss significant results obtained in both electronic and magnetic properties when the insulator, non magnetic but ferroelectric tetragonal oxyde perovskite BaTiO 3 is modified by the substitution of an iron atom among 8 Ti atoms so that Fe content x = 0.125; our new material is BaTi 0.875 Fe 0.125 O 3 , hereafter referred to as TBTFO. Explicetely, we will use density functional theory (DFT) to show that tetragonal BaTi 0.875 Fe 0.125 O 3 acquires a half-metal ferromagnetic character, with a net integer magnetic moment of 4.0 μB, along with an intrinsic polarization although reduced by 39 % when compared to the host material BaTiO 3. This is an important result since the new material is presenting both ferroelectricity and ferromagnetism, i.e. multiferroelectricity. So it belongs to a very limted class of materials called multiferroics and giving up to a precious material suitable for opening up the application field of spintronics. • Tetragonal BaTi 0.875 Fe 0.125 O 3 is half metallic ferromagnetic with magnetic moment of 4.0 μ B. • The initial ferroelectric bahavoiur of BaTiO 3 is maintained in BaTi 0.875 Fe 0.125 O 3 with a net decrease of polarization of 39 %. • Tetragonal BaTi 0.875 Fe 0.125 O 3 is a multiferroic material. • Suitable for spintronics. [ABSTRACT FROM AUTHOR]

In this paper, the mechanical properties and deformation mechanisms of the non-equimolar high-entropy alloy Co 35 Cr 25 Fe 20 Ni 20 (Co35) are investigated. Compared with the equimolar high-entropy alloy Co 25 Cr 25 Fe 25 Ni 25 (Co25), the high-entropy alloy Co35 exhibits higher yield strength, tensile strength, and work-hardening rate. During tensile process, the deformation mechanisms of Co35 are: stacking faults, deformation twins and fcc-hcp martensitic phase transition. The appearance of these complex mechanisms is the main reason for the superior performance of Co35. Subsequently, generalized stacking fault energies (GSFEs) of the two alloys are calculated by molecular dynamics simulation, the results show that the Co35 demonstrates lower stacking fault energy (SFE) than Co25. The deformation twins and hcp phase transformation are activated easily in the Co35 with low SFE, while the high SFE will suppresses these processes. The Warren-Cowley parameter (WCP) shows that the increasing proportion of Cr atoms favor Ni and Co atoms as the nearest neighbors, which enhance the chemical short-range ordered structure (CRSO) and the enhancement of CRSO affects the SFE. Finally, the cohesion energies of the fcc and hcp structures of the two alloys were calculated by density functional theory, the results show that hcp phase of Co35 (−0.15945 eV/atom) is more favorable, suggests that Co35 is more likely to generate hcp phases during deformation. [ABSTRACT FROM AUTHOR]

The combination of water vapor, which is ubiquitous, and activated carbons (ACs), the most common adsorbent, is widely used in several fields, including energy storage, dehumidification, and gas separation, among others. Exploring the water vapor adsorption mechanism of ACs at the microscopic level is essential for optimizing material design and improving adsorption performance. So far, a large number of simulation studies based on the Grand Canonical Monte Carlo (GCMC) method have preliminarily grasped the adsorption mechanism of water vapor on ACs. In recent years, molecular dynamics (MD) and density functional theory (DFT) simulations have provided new insights into the dynamic behavior of water molecules and the carbon-water interaction at the electronic scale. However, any single technique can merely offer a one-sided perspective and partial comprehension, while the absence of multi-scale simulations hinders the attainment of a comprehensive and profound understanding of the structure-function relationship between water vapor adsorption and ACs. On the other hand, the model and the force field, which determine the accuracy of the simulation, lack a review of their selection principles. Therefore, this paper reviews the current application status of common AC models and their progress in multi-scale simulation studies of GCMC, MD and DFT for adsorbed water vapor. On the one hand, the complete system of model-force field-simulation is reviewed. On the other hand, the multi-scale adsorption mechanism of water vapor on ACs is revealed, which is essential for advancing future simulation work in this field. [Display omitted] • The model-force field-simulation system of water adsorption by AC is reviewed. • The role of different simulation methods for exploring adsorption behavior is emphasized. • The multi-scale adsorption mechanism of AC-water vapor is unveiled. [ABSTRACT FROM AUTHOR]

The thermo-chemical conversions via pyrolysis, hydrolysis, and alcoholysis are regarded as the viable routes for disposing waste plastics and recycling high value-added products. In this paper, to clarify the thermo-chemical transformation behaviors of polybutylene terephthalate (PBT), we investigated the pyrolysis, hydrolysis, and alcoholysis mechanisms of PBT through using density functional theory methods at M06–2X/6–311+G(d,p) level. The calculation results indicate that, during the pyrolysis of butanediol terephthalate, the concerted reactions dominate its decomposition. In actual PBT pyrolysis, the concerted reaction channel along six-membered ring transition state competes with those along four-membered ring transition states, resulting in the formation of main initial products such as terephthalic acid, monobutenyl terephthalate, and 3-butene-1-ol. Compared with the pyrolysis of butanediol terephthalate, the activation energies of hydrolysis and alcoholysis are significantly lower, at 196.5 and 177.7 kJ/mol, respectively. In addition, water and alcohol can catalyze the decomposition of PBT. The energy barriers of H 2 O-catalyzed butanediol terephthalate degradation are comparable to that of butanediol terephthalate hydrolysis, at 194.9–207.7 kJ/mol. And the energy barriers of CH 3 OH-catalyzed butanediol terephthalate decomposition are slightly higher in comparison to butanediol terephthalate alcoholysis, at 190.7–197.0 kJ/mol. Water and alcohol also exhibit significant catalytic effects on the secondary degradation of main products, promoting the formation of benzene, CO 2 , tetrahydrofuran, and so on. The obtained results and analyses demonstrated excellent agreement with prior studies on the pyrolysis, hydrolysis, and alcoholysis of PBT. The results presented in this study can provide valuable insights for guiding the waste-to-energy conversion of PBT waste plastics. [Display omitted] • The concerted reactions dominate the pyrolysis of polybutylene terephthalate. • The energy barriers of hydrolysis/alcoholysis are much lower than that of pyrolysis. • Two types of reaction for the H 2 O/CH 3 OH during the hydrolysis/alcoholysis. • Tetrahydrofuran production is related to the catalytic roles of H 2 O/CH 3 OH. [ABSTRACT FROM AUTHOR]

The construction of S-type heterostructures is a very promising strategy for removing bisphenol A. In this paper, BiOIO 3 /Bi 12 SiO 20 S-type heterojunction with a core-shell structure was firstly prepared by a simple hydrothermal reaction. In the photocatalytic experiment of degrading bisphenol A, the degradation efficiency of bisphenol A by the BiOIO 3 /Bi 12 SiO 20 catalyst was as high as 96 % within 20 min, and the mineralization rate also reached 63.2 %. In comparison to BiOIO 3 (0.174 × 10−1 min−1) and Bi 12 SiO 20 (0.127 × 10−1 min−1), respectively, the degradation rate k of bisphenol A by 11 % BIS was 1.724 × 10−1 min−1, which was 10 and 13 times greater. Even under the condition of pH 4, the photocatalytic degradation rate was as high as 91 % in 30 min. Therefore, 11 % BIS exhibited the highest catalytic performance and good stability. We also used the successfully synthesized catalysts to degrade bisphenol A in tap water and wastewater after secondary treatment in a wastewater treatment plant, and the degradation rates reached 85.7 % and 71.1 %, respectively, after 30 min of photocatalysis, demonstrating the applicability of the catalysts in practice. Meanwhile, the BET test also showed that the construction of S-type heterojunction increased the specific surface area and increased the active sites for the reaction, thus improving the photocatalytic effect. The formation mechanism of the S-type heterojunction was clarified by quenching experiments, ESR analysis, the UPS test, and other characterizations. It was proved that · O 2 − was the main active species in the process of photocatalytic degradation of bisphenol A. The attack sites of bisphenol A were determined by density functional theory calculation, and the degradation pathway was proposed by liquid chromatography-mass spectrometry analysis. The toxicity changes of the photocatalytic degradation of bisphenol A were also investigated by the toxicity experiment of Escherichia coli. The development of this bismuth-based material's core-shell S-type heterostructure offers inspiration for the creation of high-performance catalysts. [Display omitted] • A novel core-shell S-type heterojunction BiOIO 3 /Bi 12 SiO 20 photocatalyst. • The degradation efficiency and mineralization rate are as high as 96 % and 63.2 %, respectively. • The influence of different factors and water sources is explored. • The reaction mechanism, degradation path, and biological toxicity test were investigated. • The catalyst has excellent reusability and stability. [ABSTRACT FROM AUTHOR]

Decamethonium bromide (DDAB), as a class of quaternary ammonium-based disinfectants (QACs), was widely used during the COVID-19 outbreak. The abuse of DDAB is harmful to the health of aquatic organisms. The UV/H 2 O 2 process is popularly utilized for the removal of trace contaminants from aqueous environments. Thus, in this paper, DDAB was selected as the model of QACs, and the degradation kinetics were simulated by Kintecus software. It was indicated that the effect of the degradation efficiency of DDAB was dominated by [·OH] ss. The degradation efficiency of DDAB was greater than 95 % when [·OH] ss was higher than 1.04×10−12 M. The high dosages of H 2 O 2 (>100 μM) and the less concentration of pollutants (<10 μM) were more beneficial to the degradation of DDAB. The high dosages of NOM and CO 3 2- in the system scavenged ·OH and thereby inhibited the degradation of DDAB. The interference of Cl- on the degradation efficiency was negligible. Additionally, the optimal pH value for removing DDAB was between 4 and 7. Besides, the degradation pathway of DDAB was inferred by Density Functional Theory (DFT) and Ultra-high Performance Liquid Chromatography-tandem Mass Spectrometry (UPLC-MS/MS). The results showed that the degradation of DDAB began with C-N bond breaking, then generated aldehydes, underwent demethylation reaction, and finally converted to low molecule weight molecules. The results of Ecological Structure Activity Relationships (ECOSAR) toxicity assessment demonstrated that the toxicity of all the degradation products was significantly low. Overall, this study provides theoretical basis for the removal of QACs in the aqueous environment. [Display omitted] • -C 10 H 21 was essential to DDAB stabilization properties by DFT calculations. • The photodegradation efficiency of DDAB was primarily contributed by [·OH] ss. • The C-N bond breakage accelerated the degradation of DDAB. • All degradation products assessed by ECOSAR were less toxic than DDAB. [ABSTRACT FROM AUTHOR]

• The M 12 Li− nanoclusters exhibit significant absorption capabilities in the ultraviolet and near-ultraviolet regions. • Li atom significantly modifies electron transfer and distribution within the host structures, thereby enhancing their symmetry and stability. • There exists a weak interaction between dopant and host atoms, while significant attractive effects and spatial hindrance exist among the host atoms. This paper investigates the stable configurations, electronic structures, and optical absorption properties of exohedral doped clusters M 12 Li− (M = Al, Ga, In) using first-principles calculation method. Doping with one Li atom enhances the stability of the bare clusters by positioning them on the outer surface of the ground-state structures. The analysis of ultraviolet-visible absorption spectra demonstrates enhanced absorption of ultraviolet light, providing theoretical insights into optical properties. The natural population analysis reveals that Li atom and the central host atom are the primary donors and acceptors of electron transfer, respectively. Furthermore, the results of the atoms-in-molecules theory and the interaction region indicator suggest there is a significant van der Waals interaction between Li and the central atom in the ground-state isomer, while there exists significant attractive effects and steric hindrance among host atoms. [Display omitted] The stable configurations, BCPs distribution, regional distribution of interatomic interactions and UV–vis absorption spectra of M 12 Li− (M = Al, Ga and In) clusters. [ABSTRACT FROM AUTHOR]

Nanosheet materials have larger specific surface area and more active sites than bulk materials. In this paper, ultrathin graphite carbon nitride (UCN) nanosheets were first prepared by a multi-step calcination method, and then Bi 2 WO 6 nanoflowers were grown in-situ on the surface of UCN by a simple hydrothermal method to synthesize ultrathin graphite carbon nitride and bismuth tungstate composite (UCN/BWO). The synthesized catalyst was applied to the photocatalytic oxidative coupling of benzylamine (BA). After reacted 5 h under light in air atmosphere, BA was almost completely converted into N -benzylidenebenzylamine, which was 3.8 times higher than that of bulk graphite carbon nitride (BCN). The enhanced photocatalytic activity was not only attributed to the thin nanosheet structure of UCN which shortened the migration distance of photogenerated electrons, but also because the construction of Z -scheme heterojunction that inhibited the recombination of photogenerated carriers and improved the oxidation ability of the catalyst. Based on density functional theory (DFT) calculation and photoelectric performance test, the existence of Z -scheme heterojunction was proved. Combined with the active species capture experiments, the pathway of electron transfer in the reaction process and the possible reaction mechanism were proposed. [Display omitted] • Ultrathin graphite carbon nitride (UCN) obtained by multi-step calcination. • Flower-like Bi 2 WO 6 grow in-situ on UCN and constructed the Z -scheme heterojunction. • UCN/BWO-50 can selectively oxidize benzylamine under mild conditions. • Band structure and electron transfer pathway of the materials are revealed. • Reaction mechanism is proposed by photoelectric properties and DFT calculation. [ABSTRACT FROM AUTHOR]

[Display omitted] • Ultrathin defect-rich nickel phyllosilicate was prepared by a ball milling trio strategy. • Active sites of nickel phyllosilicate were quantitatively and qualitatively regulated. • Metal utilization ratio was significantly improved owing to the ultrathin defect-rich structure. • This method possessed in situ regeneration property of the deactivated Ni/SiO 2 catalyst. • The optimum catalyst exhibited both high activity and stability for CO 2 methanation. This paper proposes a ball milling trio strategy that integrates mechanical exfoliation, liquid-phase exfoliation, and hydrogen peroxide modification to synthesize ultrathin defect-rich Ni-phyllosilicate for CO 2 methanation. The obtained catalyst exhibits a unique layered structure with a thickness of only 0.86–1.37 nm and numerous holes, which results in weakened metal-support interaction, enhanced metal utilization ratio, and an appropriate coordination environment for Ni species. Consequently, it displays competitive catalytic activity with a turnover efficiency of CO 2 (TOF CO2) of 8.0 × 10–2 s−1 and a low active energy (E a) of 41.49 KJ·mol−1 for CO 2 methanation; importantly, it maintains high stability without Ni sintering and coking in a 100 h-long term test. In-situ diffuse reflectance infrared Fourier transform spectroscopy (in-situ DRIFTS) results confirms the coexistence of *HCOO and *CO intermediates, and density functional theory (DFT) calculations indicate the formate pathway is thermodynamically more feasible, with the rate-determining step of *CO+*OH+*H→*CHO+*OH (ΔE =0.73 eV). Moreover, this method demonstrates high universality in preparing various metal (Fe, Co, Ni, Cu) phyllosilicates and possesses the in-situ regeneration capacity for the deactivated Ni/SiO 2 catalyst. [ABSTRACT FROM AUTHOR]

• A novel COF was designed by post-modification of multiple nitrogen, oxygen/sulfur groups. • The maximum adsorption capacity of Pb(II) is 359.94 mg/g at 298 K. • DHMR@COF has excellent selectivity for lead. • The adsorption mechanism of Pb(II) includes electrostatic interaction and coordination. Lead is one of the most common harmful metals in aqueous solutions. It has become an urgent need to devise a method that can effectively remove Pb(II) from aqueous solutions. In this paper, a novel covalent organic framework adsorbent was synthesized by post-modification method to remove Pb(II) from aqueous solution. This adsorbent analyzed by adsorption isotherms, kinetic and thermodynamic studies shows that the adsorption is chemically monolayer and controlled by intraparticle diffusion. The whole adsorption process is an exothermic and spontaneous reaction process. The maximum adsorption capacity of the adsorbent for Pb(II) can reach 359.94 mg/g at 298 K and the optimum pH 4. The zeta and density functional theory suggest that the electrostatic and coordination interactions between N, O and S functional groups and Pb(II) play a key role in the adsorption process. The selectivity and reproducibility results showed that this adsorbent was capable of targeted removal of Pb(II) from a polyionic environment and maintained a high adsorption efficiency after 5 cycles. In conclusion, this adsorbent has a very good application in the removal of metal ions from aqueous solutions. [Display omitted] [ABSTRACT FROM AUTHOR]

The Mn-MoWNi catalyst has excellent hydrogen evolution reaction (HER) performance in seawater and urea solution containing 1 M KOH. [Display omitted] • Mn-MoWNi electrodes was synthesized for the first time through hydrothermal processes. • This Mn-MoWNi nanoarrays exhibits enhanced activity of the HER (overpotential of 206 mV @100 mA cm−2). • DFT show that the MoO 3 material exhibits the minimum Gibbs free energy. Nowadays, with the depletion of traditional fossil resources, hydrogen energy comes into our eyes as a renewable and sustainable energy source. Electrocatalytic water splitting has been widely studied as an environmentally friendly method to produce hydrogen rapidly and large-scale. Since 96.5 % of the world's abundant water resources are seawater, exploring an economical and efficient catalyst for seawater splitting is an attractive method to realize industrial hydrogen production. In this paper, polymetallic oxide Mn-MoWNi catalyst was in situ synthesized on nickel foam using one-step hydrothermal approach and composite strategy. The catalyst has excellent hydrogen evolution reaction (HER) performance in seawater and urea solution containing 1 M KOH. In 1 M KOH alkaline seawater solution, Mn-MoWNi only requires overpotential of 261 mV to drive the current density of 100 mA cm−2. When the current density of 100 mA cm−2 was reached in the alkaline solution of 1 M KOH + 0.5 M Urea, the overpotential of Mn-MoWNi catalyst was only 206 mV. After 15 h stability measurement in 1 M KOH alkaline seawater solution, the surface morphology of Mn-MoWNi was changed and corroded, indicating that its stability needs to be improved. Density functional theory calculations show that in Mn-MoWNi catalysts, MoO 3 promotes the hydrogen adsorption ability of the material, while MnO 2 promotes the electrical conductivity of the electrode, and both of them work synergistically with WO 3 and NiWO 4 to jointly improve the activity of the catalyst. [ABSTRACT FROM AUTHOR]

In this paper, the supercapacitance applicability of monolayer CrN/CuN heterostructure as a transition metal nitride interface is studied using density functional theory. Moreover, the vacancies, doped, and alloys of this heterostructure are investigated, and their mechanical and structural stabilities are confirmed. In addition, the quantum capacitance and surface charge storage as a function of applied voltage have been calculated. The largest peak of quantum capacitance belongs to the single-side alloy of CrN/VCuN (V atoms in replacement of Cu atoms) with a value of 405.64 μ F/cm 2 at -0.005 V which suggests an excellent candidate of cathode material for supercapacitance applications. Furthermore, the largest value of the surface charge storage is related to the doped heterostructure of HfCrCN/VCuPN (Hf and C atoms in replacement of Cr and N atoms, V and P atoms in replacement of Cu and N atoms) with a value of -236.27 μ C/cm 2 at − 1 V. • Supercapacitance properties of CrN/CuN heterostructures were studied. • The mechanical stability of the heterostructures was specified. • The largest value of the quantum capacitance was 405. 64 μ F/cm2. • The largest value of surface charge storage was −236.27 μ C/cm2. [ABSTRACT FROM AUTHOR]

This paper presents a theoretical study of structural, mechanical, electronic, vibrational and superconducting properties of full Heusler compounds Ni 2 ZrZ (Z= Al and Ga) using the norm conserving pseudo potential within the framework of Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT). Our finding reveal that the non-magnetic L2 1 phase structure is energetically more stable for both compounds. The band structure shows that these compounds have a metallic behavior with a saddle point (Van Hove Singularity) at L -point. Elastic and vibrational properties analysis confirm the mechanical and dynamical stability of our studied compounds. The Ni 2 ZrAl and Ni 2 ZrGa exhibit BCS weak coupling superconductivity with critical temperatures of 1.78 K and 2.68 K, respectively. The study extends to explore the impact of Hf concentrations, providing valuable insights into the superconducting properties of Ni 2 Zr (1-x) Hf x Ga alloys. [ABSTRACT FROM AUTHOR]