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Innovative applications of foam are the need of time which fundamentally depends on the stability of the foam. In the present research work, the static foam behavior of the nonionic surfactant Tween-20 in the presence and absence of Titanium dioxide nanoparticles (TiO2-NPs) was investigated. The role of TiO2-NPs on foaming power based on foam height and foamability was studied at different temperatures. At 29 ± 1 0C, maximum foam height for Tween 20 (5% surfactant solution in distilled water) without and with TiO2-NPs was increased from 45.60 to 60.30 cm exhibiting 32.25% increase. In view of studying foam stability, axial dye displacement rate (ADDR) test was performed without and with nanoparticles where TiO2-NPs resist liquid drainage. TiO2 -NPs and Tween-20 form intermolecular hydrogen bonding which helps to enhance the foam stability as revealed by the density functional theory (DFT) studies. However, TiO2 -NPs have tendency to agglomerate if zeta potential value is low that severely affect the foaming power and foamability. [ABSTRACT FROM AUTHOR]

Doping silicon wafers without using highly toxic or corrosive chemical substances has become a critical issue for semiconductor device manufacturing. In this work, ultra‐thin films of hydroxyapatite (Ca5(PO4)3OH) are prepared by tethering by aggregation and growth (T‐BAG), and further processed by spike annealing. Via in situ infrared (IR), the decomposition of hydroxyapatite and intermixing with the native silicon oxide is observed already at temperatures as low as 200 °C. Phosphate transport through the native silicon oxide is driven by a phase transformation into a more stable thermal oxide. At 700 °C, diffusion of phosphorus into the sub‐surface region of oxide‐free silicon is observed. In situ IR combined with electrical impedance spectroscopy (EIS), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), and X‐ray photoelectron spectroscopy (XPS) measurements allows to conclude that the phosphorus is: i) transported through the silicon oxide barrier, ii)) diffused inside the oxide‐free silicon, and iii) finally modified the electrical activity of the silicon wafer. To further explain the experimental findings, density‐functional theory (DFT) is used to demonstrate the extent of the effect of phosphorus doping on the electronic nature of silicon surfaces, showing that even small amounts of doping can have a measurable effect on the electrical performance of semiconductor wafers. [ABSTRACT FROM AUTHOR]

Emerging as a new class of two‐dimensional materials with atomically thin layers, MBenes have great potential for many important applications such as energy storage and electrocatalysis. Toward mitigating carbon footprint, there has been increasing interest in CO2/CO conversion on MBenes, but mostly focused on C1 products. C2+ chemicals generally possess higher energy densities and wider applications than C1 counterparts. However, C–C coupling is technically challenging because of high energy requirement and currently few catalysts are suited for this process. Here, we explore electrochemical CO reduction reaction to C2 chemicals on Mo2B2O2 MBene via density‐functional theory calculations. Remarkably, the most favorable CO–COH coupling is revealed to be a spontaneous and barrierless process, making Mo2B2O2 an efficient catalyst for C–C coupling. Among C1 and C2 chemicals, ethanol is predicted to be the primary product. Furthermore, by charge and bond analysis, it is unraveled that there exist significantly more unbonded electrons in the C atom of intermediate *COH than other C1 intermediates, which is responsible for the facile C–C coupling. From an atomic scale, this work provides microscopic insight into C–C coupling process and suggests Mo2B2O2 a promising catalyst for electrochemical CO reduction to C2 chemicals. [ABSTRACT FROM AUTHOR]

Herein, the electronic and piezoelectric properties of different types of (chair form and boat form) H/F‐functionalized boron phosphide (BP) sheets are examined by density‐functional theory calculations. After H/F atoms adsorb on both sides of pristine hexagonal boron phosphide (h‐BP) cell, the functionalized BP structure undergoes significant flatness distortion. The H/F‐functionalized BP sheets are predicted to be thermodynamically and dynamically stable. According to the calculations, it is demonstrated that chemical functionalization is an effective method to modulate the bandgap of h‐BP in a wide range (0.80–3.63 eV). The chair form F–BP–H shows large e31 (−0.7 × 10−10 C m−1) and d31 (−0.68 pm V−1). The d11 of boat form F–BP–H is 4.32 pm V−1, which is 95.5% higher than the pristine h‐BP monolayer (2.21 pm V−1). The study provides a possible way to modulate the intrinsic characteristics of the pristine h‐BP sheet, which would broaden its potential applications in the future for wider range of applications. [ABSTRACT FROM AUTHOR]

The structural, electronic, and transport properties of CaAgAs, a recently predicted topological nodal line semimetal, are investigated using density‐functional theory with spin–orbit coupling (SOC) and Boltzmann transport theory. The material exhibits a topological phase transition from a nodal line semimetal to a topological insulator (TI) phase as a result of the SOC effect. The Voigt–Reuss–Hill approximation is used to compute various mechanical properties. The calculated Seebeck coefficient ≈153.19 μV K−1, power factor ≈5.9 × 1011 W m−1 K−2 s−1, and lattice thermal conductivity ≈6.20 W m−1 K−1 suggest that CaAgAs have superior thermoelectric performance compared to other well‐known predicted thermoelectric materials. The calculated value of figure of merit for without (NSOC) is 0.34, which increases to 0.43 with SOC at 500 K. In these findings, the potential of CaAgAs is reflected as a thermoelectric material, attributed to the topological phase transition induced by SOC. [ABSTRACT FROM AUTHOR]

The one-body density matrix (ODM) for a zero temperature non-interacting Fermi gas can be approximately obtained in the semiclassical regime through different ℏ -expansion techniques. One would expect that each method of approximating the ODM should yield equivalent density matrices which are both Hermitian and idempotent to any order in ℏ . However, the Kirzhnits and Wigner–Kirkwood methods do not yield these properties, while the Grammaticos–Voros method does. Here we show explicitly, for arbitrary d -dimensions through an appropriate change into symmetric coordinates, that each method is indeed identical, Hermitian, and idempotent. This change of variables resolves the inconsistencies between the various methods, showing that the non-Hermitian and non-idempotent behavior of the Kirzhnits and Wigner–Kirkwood methods is an artifact of performing a non-symmetric truncation to the semiclassical ℏ -expansions. Our work also provides the first explicit derivation of the d -dimensional Grammaticos–Voros ODM, originally proposed by Redjati et al (2019 J. Phys. Chem. Solids 134 313–8) based on their d = 1 , 2 , 3 , 4 expressions. [ABSTRACT FROM AUTHOR]

An embedded-atom method (EAM) potential for the Pd–Ba alloy system has been developed in order to forward computational research in this alloying system as there is no EAM potential available for this alloy system. The force-matching method has been implemented to develop the EAM potential first, and then, optimisation to converged density-functional theory (DFT) data sets has been done to generate the accurate and reliable potential for the Pd–Ba alloy system. Some physical, elastic and thermal properties of BaPd2 crystal have been calculated through molecular dynamics (MD) simulation using the developed EAM potential and then verified these properties with the help of DFT analysis in order to examine the performance of the potential. The presence of some even peaks of BaPd2 in virtual XRD spectra using MD simulation has been justified by DFT analysis. Slight deviations in melting points calculation at different compositions of the Pd–Ba alloy system have been observed. Higher Ba–Pd interaction using radial distribution characteristics and slower kinetics for inter-diffusion through diffusional characteristics study of BaPd2 have been reported using MD simulation with the developed EAM potential. In spite of some discrepancies due to deficiency in the potential, a closer agreement between MD and DFT analysis has been observed. [ABSTRACT FROM AUTHOR]

Facilitating equilibrium in the nitrogen cycle, electrochemical nitrate reduction (NitRR) to ammonia stands as a carbon‐free method for ammonia synthesis. Copper‐based catalysts, renowned for NitRR, face a hurdle in supplying sufficient hydrogen radicals (*H) for efficient hydrogenation of NitRR intermediates. Addressing this, NiMoO4 is leveraged as an excellent *H donor, synergistically coupling it with a copper‐based catalyst. The work introduces a high‐performance NiMoO4/CuO nanowire (NW)/Copper foam (CF) catalyst for NitRR, achieving a remarkable Faraday efficiency (FE) of 98.8% and a yield of 0.8221 mmol cm−2 h−1. Operating at −0.2 V versus reversible hydrogen electrode (vs RHE) in an H‐type electrolytic cell, the catalyst demonstrates exceptional stability over 20 h. Additionally, coupling NitRR with an air stripping process enables efficient collection of NH4Cl products, offering a practical avenue for converting waste nitrates into valuable ammonia products. In‐depth in situ electrochemistry and density‐functional theory (DFT) calculations affirm the transformation of CuO into Cu/Cu2O during the electrocatalytic reduction process. Cu/Cu2O catalyzes nitrate conversion to nitrite, while NiMoO4, serving as a *H donor, facilitates deoxidation and hydrogenation of other N intermediates on the Cu/Cu2O surface, effectively driving the reduction of nitrate to ammonia. [ABSTRACT FROM AUTHOR]

[Display omitted] Development of affordable catalysts for the oxygen reduction reaction (ORR) and hydrogen evolution reaction (HER) represents a central task for advancing electrochemical systems such as fuel cells and metal-air batteries. This study reported the ORR and HER performance of a set of single cluster catalysts (SCCs) with atomically dispersed 3 d /4 d /5 d transition metal cluster (TM 3) embedded in a two-dimensional (2D) defective CrSe 2 substrate. Distinguishing from the conventional SCCs with positive charge active center, the unique electronegativity discrepancy between the metal clusters and the substrate renders the active center controllable charge states from negative to positive. Our investigations indicate that the TM 3 cluster helps tuning the adsorption performance of the intermediates, and therefore enhancing the electrocatalytic activity of the SCCs. Among all the candidates, we demonstrated that the less reported elements of Ir and Ag exhibit the best performance of HER and ORR with low overpotentials of −0.059 and 0.61 V, respectively. Our work provides a prototype to rationally regulate the charge states of catalysts, which could potentially contribute to the development of new kinds of catalysts and serve as a valuable theoretical reference for the experimental rationalization of SCCs. [ABSTRACT FROM AUTHOR]

Considering the synthesis of novel 2D monolayers such as W8Se12, which are ideal for nanoelectronics, in this study, density‐functional theory is utilized to examine M8X12/G (M = Mo, W; X = S, Se) van der Waals heterostructures (vdWHs). Herein, the crucial role of intrinsic Ohmic contacts and Schottky barrier heights (SBH) at metal/semiconductor interfaces in these heterojunctions, which are vital for efficient current flow and minimal resistance, and their impact on high‐performance electronic and bipolar device applications are focused on. In these findings, it is revealed that W8Se12/G forms an Ohmic contact with a 75.4% tunneling probability, while Mo8S12/G, W8S12/G, and Mo8Se12/G develop n‐type Schottky contacts with remarkably low SBHs of 0.110, 0.136, and 0.064 eV, respectively. The adaptability of these Schottky barriers is demonstrated by modifying the interlayer distance or applying an electric field, leading to transitions from n‐type to p‐type contacts. Additionally, mechanical strain influences the contact type, offering valuable insights for future nanoelectronic and bipolar device technologies. This comprehensive analysis underlines the versatile electronic behavior of M8X12/G vdWHs, highlighting their potential in advancing nanoelectronic devices. [ABSTRACT FROM AUTHOR]

Redox‐active materials that exhibit both electrochromism and electrofluorochromism have great potential as multifunctional elements in optoelectronics. Here, in situ spectroelectrochemistry is presented on NU‐1000, a zirconium pyrenetetrabenzoate metal–organic framework. A thin film of NU‐1000 exhibits reversible color changes between light yellow and dark blue when subjected to an alternating electrochemical potential. In situ fluorescence excitation‐emission spectral mapping elucidates a dominant blue emission of highly fluorescent electrochromic NU‐1000 that is being quenched via an oxidation reaction. Density‐functional theory calculations reveal the forbidden optical transition between the singly occupied molecular orbital (SOMO) and the lowest unoccupied molecular orbital (LUMO) in the oxidized linker as the cause of the quenching. Double potential step chronoamperometry measures response times as fast as a dozen seconds and excellent switching stability over 500 cycles without noticeable attenuation of the color contrast. These findings provide valuable insight into the electrochromism and electrofluorochromism in metal–organic frameworks, offering exciting opportunities for developing advanced multifunctional porous materials with potential applications in optoelectronics and sensing. [ABSTRACT FROM AUTHOR]

Structural dynamic models of magnesium glycinate and magnesium tyrosinate complexes were simulated by the method of density-functional theory (DFT) using the B3LYP functional in the 6-31G(d,p) and 6-31G basis sets. The molecular geometric parameters and frequencies of normal vibrations within the harmonic approximation in the IR spectra of the developed models were calculated. Magnesium(II) complexes with glycine and tyrosine were synthesized from aqueous solutions of the corresponding salts of magnesium chloride and the amino acid. The content of amino acids in the synthesized compounds was determined by formol titration using the Sørensen method. The content of magnesium(II) ions is determined by complexometric titration. The IR spectra of the synthesized compounds were recorded in the range of 500–4000 cm–1. The calculated and experimental IR spectra of the synthesized magnesium(II) complexes with glycine and tyrosine were compared in order to validate their structures. Data on the coordination of calcium and magnesium ion complexes with amino acids contributes to understanding the structure of these poorly studied complexes and improving methods for obtaining these complex compounds with a predetermined composition and structure. [ABSTRACT FROM AUTHOR]

This work reports an efficient density‐fitting implementation of the density‐based basis‐set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave‐function method with a given basis set by an adapted basis‐set correction density functional incorporating the short‐range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete‐basis‐set limit. Different basis‐set correction density‐functional approximations are explored and the complementary‐auxiliary‐basis‐set single‐excitation correction is added. The method is tested on a benchmark set of reaction energies at the second‐order Møller–Plesset (MP2) level and a comparison with the explicitly correlated MP2‐F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2‐F12 method but with a lower computational cost. [ABSTRACT FROM AUTHOR]

Abstract Doping silicon wafers without using highly toxic or corrosive chemical substances has become a critical issue for semiconductor device manufacturing. In this work, ultra‐thin films of hydroxyapatite (Ca5(PO4)3OH) are prepared by tethering by aggregation and growth (T‐BAG), and further processed by spike annealing. Via in situ infrared (IR), the decomposition of hydroxyapatite and intermixing with the native silicon oxide is observed already at temperatures as low as 200 °C. Phosphate transport through the native silicon oxide is driven by a phase transformation into a more stable thermal oxide. At 700 °C, diffusion of phosphorus into the sub‐surface region of oxide‐free silicon is observed. In situ IR combined with electrical impedance spectroscopy (EIS), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), and X‐ray photoelectron spectroscopy (XPS) measurements allows to conclude that the phosphorus is: i) transported through the silicon oxide barrier, ii)) diffused inside the oxide‐free silicon, and iii) finally modified the electrical activity of the silicon wafer. To further explain the experimental findings, density‐functional theory (DFT) is used to demonstrate the extent of the effect of phosphorus doping on the electronic nature of silicon surfaces, showing that even small amounts of doping can have a measurable effect on the electrical performance of semiconductor wafers.

Abstract In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional $$\beta$$ β -pnictogen materials—nitrogenene, phosphorene, arsenene, and antimonene—via density functional theory calculations and the Bethe–Salpeter equation. These materials possess indirect gaps with significant exciton binding energies, demonstrating isotropic behavior under circular light polarization and anisotropic behavior under linear polarization by absorbing light within the visible solar spectrum (except for nitrogenene). Furthermore, we observed that Raman frequencies red-shift in heavier pnictogen atoms aligning with experimental observations; simultaneously, quasi-particle effects notably influence the linear optical response intensively. These monolayers’ excitonic effects lead to optical band gaps optimized for solar energy harvesting, positioning them as promising candidates for advanced optoelectronic device applications.

We computed vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectra for a test set of six chiral compounds using two standard density-functionals and an array of basis sets. We analysed the performance of property-oriented basis sets using a quadruple-zeta basis as a reference against four key metrics. We find little qualitative difference between the spectra produced by the larger basis sets (ORP, LPolX, aug-cc-pVTZ, and aug-cc-pVQZ), though their quantitative metrics exhibit wide variations. The smaller basis sets (rDPS, augD-3-21G, augT3-3-21G, Sadlej-pVTZ, and aug-cc-pVDZ) performed better for VCD rotatory strengths than for the corresponding ROA circular intensity differences (CIDs). However, this trend diminishes as the basis-set size is increased, lending validity to the conclusion that more robust property-oriented basis sets are required for ROA spectral generation than that of VCD. We observed improved performance in the mid-infrared region compared to the high-frequency regime, as well as overestimation of VCD rotatory strengths in the latter region as compared to the reference. We conclude that the ORP and LPol-ds basis sets are the most efficient and effective choices of basis set for the prediction of VCD and ROA spectra, as they provide both highly accurate results at reduced computational expense. [ABSTRACT FROM AUTHOR]

The ability to manipulate magnetic anisotropy is essential for magnetic sensing and storage tools. Surface carbon species offer cost‐effective alternatives to metal‐oxide and noble metal capping layers, inducing perpendicular magnetic anisotropy in ultrathin ferromagnetic films. Here, the different mechanisms by which the magnetism in a few‐layer‐thick Co thin film is modified upon adsorption of carbon monoxide (CO), dispersed carbon, and graphene are elucidated. Using X‐ray microscopy with chemical and magnetic sensitivity, the in‐plane to out‐of‐plane spin reorientation transition in cobalt is monitored during the accumulation of surface carbon up to the formation of graphene. Complementary magneto‐optical measurements show weak perpendicular magnetic anisotropy (PMA) at room temperature for dispersed carbon on Co, while graphene‐covered cobalt exhibits a significant out‐of‐plane coercive field. Density‐functional theory (DFT) calculations show that going from CO/Co to C/Co and to graphene/Co, the magnetocrystalline and magnetostatic anisotropies combined promote out‐of‐plane magnetization. Anisotropy energies weakly depend on carbidic species coverage. Instead, the evolution of the carbon chemical state from carbidic to graphitic is accompanied by an exponential increase in the characteristic domain size, controlled by the magnetic anisotropy energy. Beyond providing a basic understanding of the carbon‐ferromagnet interfaces, this study presents a sustainable approach to tailor magnetic anisotropy in ultrathin ferromagnetic films. [ABSTRACT FROM AUTHOR]

Carbon family elements (Si, Ge, Sn, Pb) have attracted a lot of attention because of their unique structural features and potential applications in microelectronics industry. Here, the structure, chemical stability, electronic properties, and nonlinear optical properties of neutral and charged Au@X20H20 (X=Si, Ge, Sn, Pb) clusters have been systematically studied using density‐functional theory calculations. Structurally, the neutral/anionic Au@X20H20 (X=Si, Ge, Sn) as well as cationic Au@Pb20H20 possess Au‐endohedral (XH)20 unit, forming fullerene‐like framework, whereas other species are Au‐doped structures with hydrogen‐bridged bond. Analysis of binding energy and HOMO‐LUMO energy gaps reveals that the charged clusters possess high chemical stabilities due to closed‐shell structures. The charge transfers from X20 cage to Au atom, and the Au atom acts as electron acceptor. The Au atom and charged states play an important role in the structural stability, and can effectively modulate the electronic properties of clusters. Interestingly, the neutral Au@X20H20 (X=Si, Sn) clusters possess large first hyperpolarizabilities, especially for Au@Sn20H20, which has remarkably giant value (~5.65×108 a. u.), and the enhanced NLO behaviors can be further explained by the TDDFT calculation. The work may provide a theoretical reference for further applications considered as novel cluster‐assembled nanomaterials. [ABSTRACT FROM AUTHOR]

Exploration of low‐dimensional Pb‐free halide perovskites with high stability and outstanding properties is still a pursuing target for developing integrated optoelectronic devices. Herein, comprehensive computational screening of a new class of two‐dimensional (2D) all‐inorganic Pb‐free A3B2X9 perovskites is performed based on the first‐principles calculations. The results indicate that the structural and electronic properties of 2D A3B2X9 structures strongly depend on the B‐X bonding interactions, which makes that their thermodynamic stability follows the trend of A3Bi2X9≈A3Sb2X9>A3In2X9>A3Ga2X9 and their interlayer interactions show a reversal trend. Owing to the lack of lone‐pair electron effect, A3In2X9 indicate direct bandgap characteristics and present the relatively smaller bandgaps and higher electron mobilities than A3Sb2X9 and A3Bi2X9. Benefit from optimal bandgaps (0.8–2.1 eV) and large absorption coefficients (104–105 cm−1) in the visible region, A3B2I9 (B = In, Sb, Bi) exhibit high power conversion efficiency up to 18.2%. Moreover, A3B2I9 (B = Sb, Bi) is verified as efficient photocatalysts for overall water splitting. The theoretical solar‐to‐hydrogen efficiency of Rb3Bi2I9 and Cs3Bi2I9 are >16%. This work suggests huge potential of 2D A3B2X9 perovskites for photovoltaic and photocatalytic applications. [ABSTRACT FROM AUTHOR]

Abstract Redox‐active materials that exhibit both electrochromism and electrofluorochromism have great potential as multifunctional elements in optoelectronics. Here, in situ spectroelectrochemistry is presented on NU‐1000, a zirconium pyrenetetrabenzoate metal–organic framework. A thin film of NU‐1000 exhibits reversible color changes between light yellow and dark blue when subjected to an alternating electrochemical potential. In situ fluorescence excitation‐emission spectral mapping elucidates a dominant blue emission of highly fluorescent electrochromic NU‐1000 that is being quenched via an oxidation reaction. Density‐functional theory calculations reveal the forbidden optical transition between the singly occupied molecular orbital (SOMO) and the lowest unoccupied molecular orbital (LUMO) in the oxidized linker as the cause of the quenching. Double potential step chronoamperometry measures response times as fast as a dozen seconds and excellent switching stability over 500 cycles without noticeable attenuation of the color contrast. These findings provide valuable insight into the electrochromism and electrofluorochromism in metal–organic frameworks, offering exciting opportunities for developing advanced multifunctional porous materials with potential applications in optoelectronics and sensing.

The reaction mechanism of several Williamson‟s ether syntheses have been studied using density functional theory with triple-ζ basis sets. These computations show that the synthesis of geometrically-strained epoxide from deprotonated halohydrins is due to the combined effects of favourable solvation of the products, higher bond enthalpy of C-O bonds vs. C-Cl bonds and increased vibrational entropy of the epoxide vs. the original halohydrin. Examination of the pathways leading to the formation of larger cyclic ethers revealed that the experimentally-observed preference for the formation of five-atom rings over six-atom-rings is due to the preference of the intervening methylene groups for staggered conformations, which entails that the alkyl carbon in the reactant state leading to the six-atom cyclic ether is initially not properly aligned with the attacking alkoxide. Study of the competing elimination reactions further shows that during the synthesis of five-atom cyclic ethers the competing elimination reaction is strongly disfavoured due to steric effects. The temperature dependence of both reactions favours elimination over SN2 as temperature rises, though only when the alkoxide and the halogen moieties are not part of the same carbon chain.

In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC 3 sheets decorated with Li atoms. Their hydrogen storage capacities are determined using density-functional theory in conjunction with a quantum-thermodynamic model that allows to simulate real operating conditions, i.e., finite temperatures and different loading and depletion pressures applied to the adsorbent in the charge-delivery cycles. We show that the capacities of the adsorbed hydrogen phase of Li-decorated BC 3 slit pores are larger than those reported recently for graphene and Li-decorated borophene slit pores. On the other hand, the usable volumetric and gravimetric capacities of Li-decorated BC 3 slit pores can meet the targets stipulated by the U.S. Department of Energy (DOE) for onboard hydrogen storage at moderate temperatures and loading pressures well below those used in the tanks employed in current technology. In particular, the usable volumetric capacity for pore widths of about 10 Å meets the DOE target at a loading pressure of 6.6 MPa when depleting at ambient pressure. Our results highlight the important role played by the rotational degree of freedom of the H 2 molecule in determining the confining potential within the slip pores and their hydrogen storage capacities. [Display omitted] • Li-decorated BC3 slit pores are promising materials for hydrogen storage. • Realistic predictions by combining DFT and a quantum-thermodynamic model. • The usable hydrogen storage capacities can reach the DOE targets. • The rotational degree of freedom of the H2 molecule plays an important role. [ABSTRACT FROM AUTHOR]

Density‐functional theory (DFT) has proven to be invaluable for investigating the physical properties of perovskite materials under varying pressure conditions to uncover potential applications in the field of optoelectronics. Herein, lead‐free XSrI3 (X = FA+, MA+, and DMA+ [formamidinium (FA+), methylammonium (MA+), and dimethylammonium (DMA)]) perovskites are designed and utilized using DFT calculations for promising solar cell applications. The application of pressure to these perovskites leads to a reduction in their lattice parameters, thereby enhancing atom interactions within the material. This compression of the crystal lattice also exerts a significant influence on the electronic band structure and the number of available electronic states, providing valuable insights into their semiconducting properties. Moreover, applying pressure results in a narrower bandgap in the perovskite halides, thus broadening the range of light absorption and potentially increasing light‐absorption efficiency. In this work, the feasibility of employing XSrI3 perovskites for enhanced optical performance is highlighted and valuable directions for further exploration in this field are offered. The insights gained from this theoretical study may hold the potential to advance the development of perovskite‐based materials for various optoelectronic applications. [ABSTRACT FROM AUTHOR]

The recent advances in the synthesis of 2D magnetic materials have raised hopes for their potential use in next‐generation spintronics devices. These candidates, however, still possess relatively low magnetic transition temperatures and small magnetic anisotropy energies to achieve efficient functionality. Aiming to find high‐performance 2D magnetic crystals, the authors predict Mn2Mg2X5 (X = S, Se) as a novel family of 2D ferromagnets with half‐metallic electronic properties. A single‐channel spin bandgap of ≈2 eV makes them suitable for spin‐filtering applications. Their easy‐plane magnetic anisotropy is relatively high, especially in the case of Mn2Mg2Se5 (MAE = 1.46 meV/Mn). Furthermore, the magnetic transition temperature of these compounds is relatively high (TC ≈ 200 K) compared to those of most synthesized 2D magnetic compounds. The existence of nonmagnetic van der Waals analogs of these compounds, such as Al2Mg2Se5, accompanied by their energy, dynamic, thermal, and mechanical stability, suggest that they have a good probability of being synthesized. [ABSTRACT FROM AUTHOR]

Atom-controlled sub-nanometer MoS 2 pores have been recently designed thanks to precise defect control techniques. This opens the path for several technological applications, such as electronics, sensing, and energy production and storage. Also, it is well known that oxidative environments are of particular interest for these applications. In this work, we carried out first-principles calculations of oxygen adsorption in pristine and sub-nanometer MoS 2 nanopores. The chemical stability of the 2 H-MoS 2 monolayers and nanopores towards oxygen was verified using density-functional theory and ab initio molecular dynamics (AIMD). Dissociation and diffusion barriers have been calculated in order to understand surface oxidation and electronic properties at the atomic scale. We show that oxygen diffusion depends on the oxygen molecule orientation. Furthermore, we show that oxygen substitutional is stable at room temperature, which helps solving the puzzle of oxygen interaction with 2 H-MoS 2 . [ABSTRACT FROM AUTHOR]

Extensive research has been conducted on electronic properties of metal‐doped diamond for electrochemical applications. The codoped diamond has emerged as an important strategy to enhance their performance and impart novel characteristics. In the present investigation, density functional theory calculations are used to envisage the structural, electronic, and elastic properties of nitrogen‐vacancy (N‐V) and silicon‐vacancy (Si‐V) defects at the Σ3 (111) grain boundary (GB) in diamond. Further, the Li and Na atoms are introduced as a dopant into these defective structures, referred as Σ3Li(N‐V), Σ3Na(N‐V), Σ3Li(Si‐V), and Σ3Na(Si‐V). The results reveal that the doped structures considered in the investigation are energetically and dynamically stable. The presence of defects (i.e., dangling bonds due to the presence of vacancies and dopants) at the Σ3 (111) GB significantly alters the overall electronic property of the diamond. The adsorption energies calculated for the doped systems range from −1.2 and 8.38 eV. The Σ3Li(N‐V) shows negative adsorption energy, indicating the tendency of lithium atom to adsorb exothermic onto the GB of Σ3N‐V, whereas, other adsorptions are endothermic in nature. The choice of dopant plays a substantial role in altering the properties of diamond, while the mechanical properties of the investigated Σ3 (111) diamond structures vary marginally. [ABSTRACT FROM AUTHOR]

Many computational methods have been applied to interpret and predict changes in reactivity by slight modifications of a given molecular scaffold. We describe a novel and simple method based on approximate density-functional theory of valence electrons that can be applied within a large high-performance computational infrastructure to probe such changes using a statistical sample of molecular configurations, including the solvent. All the used computational tools are fully open-source. Following our previous application, we are able to explain the high acidity of C-H bond at  α  position in nitro compounds when the amide linkage an ammonium group is inserted into the  α  substituent. [ABSTRACT FROM AUTHOR]

Spintronic devices play a pivotal role in contemporary industrial technology. This study employs first-principles calculations to scrutinize the geometric structure, binding energy, formation energy, electronic properties, and magnetic behavior of 3d transition metal (TM) atoms-doped monolayer GaN. Our investigation reveals the robustness of TM-substituted GaN systems, with magnetic states observed for Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, excluding Sc. Notably, Ti, Cr, Fe, and Co substitutions result in spin-polarized semiconductor behavior, while Mn, Ni, and Zn doping induces a half-metallic state, and V doping yields metallic characteristics. These findings underscore the magnetic potential of GaN monolayers upon dopant incorporation, indicating promising prospects for spintronic applications. [ABSTRACT FROM AUTHOR]

Alloys that are Ni-doped, such as the (Sm1−yZry)(Fe1−xCox)12 and (Ce0.5Sm0.5)Fe10Co2 systems, are studied because of their magnetic properties. The (Sm1−yZry)(Fe1−xCox)11−zTiz and (Ce.1−xSmx)Fe9Co2Ti alloys are considered contenders for vastly effective permanent magnets because of their anisotropy field and Curie temperature. Ti can act as a stabilizer for the SmFe12 compound but substantially suppresses saturation magnetization. To maintain the saturation magnetization in the scope of 1.3–1.5 T, we propose substituting a particular quantity of Fe and Co in the (Sm1−yZry)(Fe1−xCox)12 and (Ce0.5Sm0.5)Fe10Co2 alloys with Ni. By performing ab initio calculations, we show that Ni incorporation results in increased thermodynamic stability and, in contrast to Ti, has a parallel spin moment aligned to the moment of the SmFe12 compound and improves its saturation magnetization without affecting the anisotropy field or Curie temperature. [ABSTRACT FROM AUTHOR]

MXenes are promising electrode materials due to their excellent performance. However, the quantum capacitance (Cdiff) and surface storage charge (Q) of bare M2C are little reported theoretically up to now. Herein, Cdiff and Q of 12 M2C MXenes related with 3d, 4d, and 5d transition metal (TM) atoms are investigated in aqueous and ionic/organic systems. All M2C MXenes are metallic. M2C with 5d TM are cathode materials. M2C with 4d TM are also cathode materials except Y2C MXene. For M2C with 3d TM, Sc2C and Mn2C are cathode materials, while Ti2C, V2C, and Cr2C are anode materials, especially for Ti2C and V2C with larger |Qp|/|Qn| and Qp. The broadened voltage maintains the type of electrode materials. W2C is the least promising cathode material in broad voltage. [ABSTRACT FROM AUTHOR]

We have used first-principles density-functional theory calculations to determine the structural, electronic and optical properties of four known ZnO phases (B1, F m 3 ¯ m ), (B2, P m 3 ¯ m ), (B3, F 4 ¯ 3 m ), (B4, P 6 3 m c ) and three predicted phases of ZnO modification (GeP, I4mm), (5–5, P 6 3 / m m c ), (NiAs, P 6 3 / m m c ). The difference of data calculated by LDA and LDA + U has been compared. In addition, the calculated ground state energies and structural parameters of these phases are in consistent with the reported theoretical and experimental results. We have discussed the band structures, densities of states and chemical bonding of the seven types. Further, we have compared the calculated values of the dielectric function of the B4 phase with the experimental values. In addition, the optical constants of the seven types of ZnO have been calculated by LDA + U and LDA, respectively, the results obtained by the two methods are compared and analyzed. [ABSTRACT FROM AUTHOR]

Studying the X-ray absorption near-edge structure shows that cation substitution of a MnS matrix with lanthanide atoms does not significantly affect the character of the local environment of metal (manganese, dysprosium, thulium and ytterbium) and sulfur atoms in lanthanide-doped Ln0.05Mn0.95S (Ln = Dy, Tm, Yb) solid solutions. Comparison of the experimental and theoretical data obtained by the finite-difference method has revealed that the main contributions of the unoccupied p- and d-states of manganese and p-states of sulfur are localized at the conduction-band bottom, both in the case of the initial MnS matrix and in the case of lanthanide-substituted Ln0.05Mn0.95S solid solutions. The main contributions of unoccupied f‑states of ytterbium and thulium in Ln0.05Mn0.95S (Ln = Tm, Yb) solid solutions are shifted to the high-energy region of the conduction band, while the f-states of dysprosium in dysprosium-doped Dy0.05Mn0.95S solid solutions are localized near the conduction-band bottom. According to the calculated model spectra, it is found that the contributions of the free lanthanide d-states in Ln0.05Mn0.95S (Ln = Dy, Tm, Yb) solid solutions are shifted to the region of the conduction-band bottom with an increase of the atomic number of the lanthanide atom. [ABSTRACT FROM AUTHOR]

Abstract The ability to manipulate magnetic anisotropy is essential for magnetic sensing and storage tools. Surface carbon species offer cost‐effective alternatives to metal‐oxide and noble metal capping layers, inducing perpendicular magnetic anisotropy in ultrathin ferromagnetic films. Here, the different mechanisms by which the magnetism in a few‐layer‐thick Co thin film is modified upon adsorption of carbon monoxide (CO), dispersed carbon, and graphene are elucidated. Using X‐ray microscopy with chemical and magnetic sensitivity, the in‐plane to out‐of‐plane spin reorientation transition in cobalt is monitored during the accumulation of surface carbon up to the formation of graphene. Complementary magneto‐optical measurements show weak perpendicular magnetic anisotropy (PMA) at room temperature for dispersed carbon on Co, while graphene‐covered cobalt exhibits a significant out‐of‐plane coercive field. Density‐functional theory (DFT) calculations show that going from CO/Co to C/Co and to graphene/Co, the magnetocrystalline and magnetostatic anisotropies combined promote out‐of‐plane magnetization. Anisotropy energies weakly depend on carbidic species coverage. Instead, the evolution of the carbon chemical state from carbidic to graphitic is accompanied by an exponential increase in the characteristic domain size, controlled by the magnetic anisotropy energy. Beyond providing a basic understanding of the carbon‐ferromagnet interfaces, this study presents a sustainable approach to tailor magnetic anisotropy in ultrathin ferromagnetic films.

Since 1998, the Au–O–Ti4+ sites of Au/Ti-based catalysts have been widely accepted as the active sites for propene epoxidation with H2 and O2 at a relatively high temperature, although they are limited by poor H2 efficiency. Herein, we demonstrate a novel Au–O–Ti3+ active site aiming at low-temperature propene epoxidation. Notably, this active site results in a sharp shift in the optimum temperature, from 200 to 138 °C, and allows the catalyst to maintain an unprecedented H2 efficiency of 43.6%, a high propylene oxide (PO) selectivity of 90.7%, and a stability of over 100 h. The Au–O–coordinatively unsaturated Ti3+ active site is quantitatively constructed by tuning the amount of Si–OH and Bu3NH+ in post-treated silicalite-1 seeds. Through operando ultraviolet–visible (UV–vis) spectroscopy, the dynamic evolution of the Ti–OOH intermediate was investigated. It was found that the Ti–OOH generation rate is higher on Au–O–Ti3+ than on conventional Au–O–Ti4+ sites. Moreover, ammonia temperature-programmed desorption (NH3-TPD) and X-ray photoelectron spectroscopy (XPS) characterizations, together with density-functional theory (DFT) calculations, demonstrated that the coordinatively unsaturated Ti3+ sites promote electron transfer between Au and Ti3+, thereby enhancing the O2 adsorption ability of the catalyst and promoting the in situ formation of H2O2 and the Ti–OOH intermediate, even at a low temperature. The insights and methodology reported here not only shed new light on maximizing H2 efficiency over a coordinatively unsaturated Ti3+ structure of titanium silicate-1 but also open up new opportunities for industrial direct gas-phase propene epoxidation in a low temperature range.

In this research work, a new compound, namely 2,6-dibromo-2,6-bis(bromo(phenyl)methyl)cyclohexanone (1), is synthesized and characterized for possible applications in organic electronic devices. The formation of the compound was confirmed by Fourier-transform infrared spectroscopy, 1H-, and 13C-NMR spectroscopy measurements. Furthermore, the spectroscopic and optoelectronic properties of the chemical compound were theoretically investigated using density-functional theory (DFT). Herein, the B3LYP/cc-pVDZ level was used to discover the compound electrostatic potentials and frontier molecular orbitals. The theoretical investigations predicted by DFT were compared with the experimentally obtained results from the ultraviolet visible spectra of the compound after being dissolved in various solvents. Results showed that the experimental band-gap energy of the compound is 3.17 eV, whereas its theoretical value was calculated to be 3.33 eV. The outcome of the achieved results suggests the viability of 2,6-dibromo-2,6-bis(bromo(phenyl)methyl)cyclohexanone for possible applications in organic electronic devices

Density‐functional theory (DFT) has proven to be invaluable for investigating the physical properties of perovskite materials under varying pressure conditions to uncover potential applications in the field of optoelectronics. Herein, lead‐free XSrI3 (X = FA+, MA+, and DMA+ [formamidinium (FA+), methylammonium (MA+), and dimethylammonium (DMA)]) perovskites are designed and utilized using DFT calculations for promising solar cell applications. The application of pressure to these perovskites leads to a reduction in their lattice parameters, thereby enhancing atom interactions within the material. This compression of the crystal lattice also exerts a significant influence on the electronic band structure and the number of available electronic states, providing valuable insights into their semiconducting properties. Moreover, applying pressure results in a narrower bandgap in the perovskite halides, thus broadening the range of light absorption and potentially increasing light‐absorption efficiency. In this work, the feasibility of employing XSrI3 perovskites for enhanced optical performance is highlighted and valuable directions for further exploration in this field are offered. The insights gained from this theoretical study may hold the potential to advance the development of perovskite‐based materials for various optoelectronic applications.

Organic solar cells (OSCs) have grabbed the attention of researchers due to good power conversion efficiency, low cost, and ability to compensate for light deficit. The aim of the present research work is to increase the efficiency of previously synthesized reference (R) molecule 2,2′‐((2Z,2′Z)‐(((4,4′‐dimethyl‐[2,2′‐bithiazole]‐5,5′‐diyl)bis(4‐(2‐butyloctyl)thiophene‐5,2‐diyl))bis (methaneylylidene))bis(5,6‐dichloro‐3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diylidene))dimalononitrile by improving its photovoltaic properties via end cap engineering. Five new acceptors, namely, E1, E2, E3, E4, and E5, are used to substitute the end group of reference molecule. Several parameters have been analyzed using density functional theory including the absorption maxima, charge transfer analysis, frontier molecular orbital (FMO), open circuit voltage (Voc), density of states (DOS), photochemical characteristics, transition density matrix (TDM), and the electron‐hole reorganization energies to evaluate the efficiency of specially engineered molecules. All the engineered molecules (D1‐D5) had smaller energy gap (4.50–4.71 eV) compared with reference (4.75 eV) and absorption maxima in the range of 443.37–482.67 nm in solvent phase due to end‐cap acceptor modification. Fabricated molecules (D1‐D5) showed smaller electron reorganizational energy values (0.18–0.27 eV) and Voc ranging from 1.94 to 2.40 eV. Designed molecule D3 being an acceptor when blended with donor polymer (PTB7‐Th) portrayed highest charge transfer capability owing to its smallest energy gap (4.50 eV) among all the engineered molecules. D5 molecule exhibits higher Voc (2.40 eV), greater LHE (0.9988), and superior result of fill factor (94.15%) as compared with R, which leads to improve the efficiency of OSCs. Theoretical findings illustrated the superior behavior of all the designed molecules making them suitable aspirants to construct efficient OSC devices. [ABSTRACT FROM AUTHOR]

Synthetic model triacylglyceride oils are important compounds for applications in pharmaceutical and food chemistry. Herein, a practical and highly efficient methodology for the synthesis of saturated and unsaturated triacylglycerides utilizing saturated and unsaturated fatty acids activated by 1,1'‐carbonyldiimidazole (CDI) has been developed and applied in the synthesis of deuterated medium chain triglyceride (MCT) oil for studies of plant‐based and diary food emulsions. The deuterium labelled compounds were used to gain new insight into the mechanism of the reaction, which was confirmed by density‐functional theory (DFT) calculations. [ABSTRACT FROM AUTHOR]

Although the discovery of the GaI complex salt [Ga(PhF)2‐3][Al(ORF)4] (RF=C(CF3)3, PhF=C6H5F) invoked the preparation of a diverse library of cationic Ga(I) coordination complexes and clusters, studies on small molecule activation with low‐valent GaI cations are scarce. Herein, a first experimental study on the reactivity of a monomeric Ga(I) cation activated with a pyridine–diimine pincer ligand (in [Ga(PDIdipp)][Al(ORF)4]) towards small‐molecules is reported. First controlled oxidative additions of the GaI cation into C−Cl, H−P and P−P bonds are presented. Moreover, the [4+1]cycloaddition to butadienes was achieved. Intriguingly, the isolated, blue insertion product into the P−P bond of P4 allows for the quantitative release of the P4 molecule upon reaction with AlEt3 and butadienes. Reversible P4 insertion of main‐group metals has previously been reported for Ge and Sn, respectively. The experimental study is supported by high‐level computational analysis of the in‐part reversible oxidative additions at the DLPNO‐CCSD(T)/def2‐TZVPP//PBEh‐3c/def2‐mSVP level of theory with COSMO‐RS solvation in 1,2‐difluorobenzene. [ABSTRACT FROM AUTHOR]

Although the discovery of the GaI complex salt [Ga(PhF)2‐3][Al(ORF)4] (RF=C(CF3)3, PhF=C6H5F) invoked the preparation of a diverse library of cationic Ga(I) coordination complexes and clusters, studies on small molecule activation with low‐valent GaI cations are scarce. Herein, a first experimental study on the reactivity of a monomeric Ga(I) cation activated with a pyridine–diimine pincer ligand (in [Ga(PDIdipp)][Al(ORF)4]) towards small‐molecules is reported. First controlled oxidative additions of the GaI cation into C−Cl, H−P and P−P bonds are presented. Moreover, the [4+1]cycloaddition to butadienes was achieved. Intriguingly, the isolated, blue insertion product into the P−P bond of P4 allows for the quantitative release of the P4 molecule upon reaction with AlEt3 and butadienes. Reversible P4 insertion of main‐group metals has previously been reported for Ge and Sn, respectively. The experimental study is supported by high‐level computational analysis of the in‐part reversible oxidative additions at the DLPNO‐CCSD(T)/def2‐TZVPP//PBEh‐3c/def2‐mSVP level of theory with COSMO‐RS solvation in 1,2‐difluorobenzene. [ABSTRACT FROM AUTHOR]

As emphasized in a recent review article (Chem. Rev. 2022, 122, 14180), organic solar cell (OSC) photoconversion efficiency has been rapidly evolving with results increasingly comparable to those of traditional inorganic solar cells. Historically, OSC performance improvement focused first on the morphology of P3HT:PC61BM solar cells then went through different stages to shift lately interest towards nonfullerene acceptors (NFAs) as a replacement of PC61BM acceptor (ACC) molecule. Here, we use density‐functional theory (DFT) and time‐dependent DFT to investigate four novel NFAs of A‐D‐A (acceptor‐donor‐acceptor) form derived from the recently synthesized IDIC‐4Cl (Dyes Pigm. 2019, 166, 196). Our level of theory is carefully evaluated for IDIC‐4Cl and then applied to the four novel NFAs in order to understand how chemical modifications lead to physical changes in cyclic voltammetry (CV) frontier molecular orbital energies and absorption spectra in solution. Finally we design and apply a new type of Scharber plot for NFAs based upon some simple but we think reasonable assumptions. Unlike the original Scharber plots where a larger DON band gap favors a larger PCE, our modified Scharber plot reflects the fact that a smaller ACC band gap may favor PCE by filling in gaps in the DON acceptor spectrum. We predict that only the candidate molecule with the least good acceptor A, with the highest frontier molecular orbital energies, and one of the larger CV lowest unoccupied molecular orbital (LUMO) − highest unoccupied molecular orbital (HOMO) gaps, will yield a PM6:ACC PCE exceeding that of the parent IDIC‐4Cl ACC. This candidate also shows the largest oscillator strength for the primary 1(HOMO, LUMO) charge‐ transfer transition and the largest degree of delocalization of charge transfer of any of the ACC molecules investigated here. [ABSTRACT FROM AUTHOR]

In this paper, we present an alternative technique for the removal of Brilliant Green dye (BG) in aqueous solutions based on the application of molecularly imprinted polymer (MIP) as a selective adsorbent for BG. The MIP was prepared by bulk radical polymerization using BG as the template; methacrylic acid (MAA) as the functional monomer, selected via computer simulations; ethylene glycol dimethacrylate (EGDMA) as cross-linker; and 2,2′-azobis(2-methylpropionitrile) (AIBN) as the radical initiator. Scanning electron microscopy (SEM) analyses of the MIP and non-molecularly imprinted polymer (NIP)—used as the control material—showed that the two polymers exhibited similar morphology in terms of shape and size; however, N2 sorption studies showed that the MIP displayed a much higher BET surface (three times bigger) compared to the NIP, which is clearly indicative of the adequate formation of porosity in the former. The data obtained from FTIR analysis indicated the successful formation of imprinted polymer based on the experimental procedure applied. Kinetic adsorption studies revealed that the data fitted quite well with a pseudo-second order kinetic model. The BG adsorption isotherm was effectively described by the Langmuir isotherm model. The proposed MIP exhibited high selectivity toward BG in the presence of other interfering dyes due to the presence of specific recognition sites (IF = 2.53) on its high specific surface area (112 m2/g). The imprinted polymer also displayed a great potential when applied for the selective removal of BG in real river water samples, with recovery ranging from 99 to 101%. [ABSTRACT FROM AUTHOR]

The ordered body‐centered tetragonal intermetallic L10 phase of FeNi is a promising candidate for high‐performance permanent magnets without rare‐earth elements. However, on earth FeNi is found naturally only in the disordered face‐centered‐cubic A1 phase. Herein, the atomic migration and ordering processes in binary intermetallic L10 phases are investigated within the framework of density‐functional theory. The main objectives are 1) to develop a thorough understanding of the thermally activated diffusion processes at the atomic scale and 2) to make a critical assessment in how far electric field and current effects can be effective means for an enhanced hardening‐by‐ordering of disordered, soft‐ferromagnetic alloys. The scope is extended from FeNi to the hard‐ferromagnetic L10 phases of FePt, FePd, MnAl, and MnGa as well as ternary Fe(Pt,Ni) alloys. These materials cover a wide range of thermal‐ordering time scales and related experimental feasibility. [ABSTRACT FROM AUTHOR]

To avoid resource waste and environmental pollution, a chain of ErOx-boosted MnOx-modified biochars derived from rice straw and sewage sludge (EryMn1-y/BACs, where biochars derived from rice straw and sewage sludge were defined as BACs) were manufactured for formaldehyde (HCHO) elimination. The optimal 15%Er0.5Mn0.5/BAC achieved a 97.2% HCHO removal efficiency at 220 °C and exhibited favorable EHCHO and thermal stability in a wide temperature window between 180 and 380 °C. The curbed influences of H2O and SO2 offset the boosting effect of O2 in a certain range. Er–Mn bimetallic-modified BACs offered a superior HCHO removal performance compared with that of BACs boosted using Er or Mn separately, owing to the synergistic effect of ErOx and MnOx conducive to improving the samples' total pore volume and surface area, surface active oxygen species, promoting redox ability, and inhibiting the crystallization of MnOx. Moreover, the support's hierarchical porous structure not only expedited the diffusion and mass transfer of reactants and their products but also elevated the approachability of adsorption and catalytic sites. Notably, these prominent features were partly responsible for the outstanding performance and excellent tolerance to H2O and SO2. Using in situ DRIFTS characterization analysis, it could be inferred that the removal process of HCHO was HCHOad → dioxymethylene (DOM) → formate species → CO2 + H2O, further enhanced with reactive oxygen species. The DFT calculation once again proved the removal process of HCHO and the strengthening effect of Er doping. Furthermore, the optimal catalytic performance of 15%Er0.5Mn0.5/BAC demonstrated its vast potential for practical applications. [ABSTRACT FROM AUTHOR]