Search

Due to low content of precious metals and good stability, Ruddlesden-Popper (R–P) structure oxides are considered as promising hydrogen evolution reaction (HER) catalysts. However, related research is scarce, hindering its further improvement. In this paper, effects of strain, pH, oxygen-deficient and layer numbers on HER catalytic performance of R–P structure oxides Sr 2 RuO 4 , Sr 3 Ru 2 O 7 and Sr 3 Ru 2 O 6 were comprehensively calculated for the first time. Our results confirm that oxygen-deficient R–P Sr 3 Ru 2 O 6 is beneficial for its catalytic performance in alkaline environments. Ranking of catalytic performance in acidic environments: Sr 2 RuO 4 >Sr 3 Ru 2 O 6 >Sr 3 Ru 2 O 7 , relatively in alkaline environments: Sr 3 Ru 2 O 6 >Sr 3 Ru 2 O 7 >Sr 2 RuO 4 , which means pH actually affects the performance of R–P structure catalysts. In other words, acidic environments are conducive to the catalytic activity of Sr 2 RuO 4 , while alkaline environments are beneficial for Sr 3 Ru 2 O 6 and Sr 3 Ru 2 O 7. We also calculated the effects of tensile and compressive strains and found that 1% and 3% tensile strain can further enhance the HER catalytic performance of Sr 3 Ru 2 O 6. Taking into account various practical factors, our work investigated the HER catalytic mechanism of R–P oxides, providing theoretical guidance for the development of R–P structure catalysts. • Firstly calculated HER catalytic activity of R–P structure Sr 3 Ru 2 O 6 and Sr 3 Ru 2 O 7. • Oxygen-deficient of Sr 3 Ru 2 O 6 benefices the catalytic performance in alkaline solution. • Catalysis in acid: Sr 2 RuO 4 >Sr 3 Ru 2 O 6 >Sr 3 Ru 2 O 7 , alkaline: Sr 3 Ru 2 O 6 >Sr 3 Ru 2 O 7 >Sr 2 RuO 4. • Conducive to catalysis: acidity for Sr 2 RuO 4 , alkalinity for Sr 3 Ru 2 O 6 & Sr 3 Ru 2 O 7. • 1% & 3% tensile strain can further enhance the HER catalytic performance of Sr 3 Ru 2 O 6. [ABSTRACT FROM AUTHOR]

In this study, the effect of elastic biaxial strain on electronic structure and the anomalous Hall conductivity (AHC) of α‐Fe has been systematically studied by using the combination of a first principles calculation with the tight binding method through the Wannier function. It is found that applying strain in cubic structure of α‐Fe results in the reduction of crystal symmetry and gives the modification on the bands near Fermi level, which causes a significant change in the AHC of strained systems. The AHC of strained α‐Fe is found to be sensitive with applying strain, which shows the large enhancement of AHC at +2% tensile strain with AHC value is up to 929 Ω−1 cm−1 (increases more than 30%) compared with the unstrained one, while slightly reduces when applying compressive strain. The modification of AHC is found to be related to the change of Berry curvature contributed from the spin orbit coupling (SOC) induced energy gap near Fermi level. © 2024 Institute of Electrical Engineers of Japan and Wiley Periodicals LLC. [ABSTRACT FROM AUTHOR]

Regulating the electronic structures and carrier dynamics in 2D materials via elastic strain is a fascinating avenue for tailoring their optoelectronic properties at atomic scale. Here, the abnormal response of indirect excitons to non‐uniform elastic strain in MoS2 flakes is reported. The non‐uniform elastic strain in the MoS2 flakes is introduced by transferring them to pre‐prepared convex cross structures on a SiO2/Si substrate, where the topography and strain distribution are determined by atomic force microscopy and Raman spectroscopy, respectively. It is observed that the emission energy of the indirect excitons shows an unexpected blue‐shift followed by a red‐shift with increasing the local tensile strain, which is in sharp contrast to the linear red‐shift of the direct excitons. Density functional theory calculations reveal that the abnormal energy shift of the indirect excitons in the MoS2 flakes arises from the strain‐induced competition between two indirect bandgap transitions and the spatial exciton funnel effect in the non‐uniform strain field. This work provides new insights into the elastic strain effect on the indirect excitons in 2D semiconductors, which possesses potential applications in flexible optoelectronic devices. [ABSTRACT FROM AUTHOR]

Proton-conducting solid oxide fuel cells (P-SOFCs) are widely studied for their lower working temperatures than oxygen-ion-conducting SOFCs (O-SOFCs). Due to the elevated preparation and operation temperatures varying from 500 °C to 1500 °C, high mechanical stresses can be developed in the electrolytes of SOFCs. The stresses will in turn impact the electrical conductivities, which is often omitted in current studies. In this work, the mechanical–conductive behaviors of Y-doped BaZrO3 (BZY) electrolytes for P-SOFCs under high temperatures are studied through molecular dynamics modeling. The Young's moduli of BZY in fully hydrated and non-hydrated states are calculated with different Y-doping concentrations and at different temperatures. It is shown that Y doping, oxygen vacancies, and protonic point defects all lead to a decrease in the Young's moduli of BZY at 773 K. The variations in the conductivities of BZY are then investigated by calculating the diffusion rates of protons in BZY at different triaxial, biaxial, and uniaxial strains from 673 K to 873 K. In all cases, the diffusion rate present a trend of first increasing and then decreasing from compression state to tension state. The variations in elementary affecting factors of proton diffusion, including hydroxide rotation, proton transfer, proton trapping, and proton distribution, are then analyzed in detail under different strains. It is concluded that the influences of strains on these factors collectively determine the changes in proton conductivity. [ABSTRACT FROM AUTHOR]

Motivated by the recent discovery of the Rashba effect in two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) systems, we explore the Rashba effect on the Janus VXY (X = S, Se, Y = Se, Te) monolayer. By employing first-principles density functional theory (DFT) calculations, we find a strong anisotropic Rashba splitting observed around Γ points in the first Brillouin zone. We analyze this anisotropy of Rashba splitting by using k·p perturbation theory synergized with group symmetry analysis. By giving the effect of the biaxial strain, we manipulate the characteristics of the Rashba splitting on the Janus Vanadium Dichalcogenides system. Through spin texture analysis, we reveal both the in-plane and out-of-plane components of the spin textures, providing further evidence for the anisotropic nature of the Rashba spin-orbit coupling (SOC). The observed tuneable Rashba splitting by applying the strain effect shows that the Janus Vanadium dichalcogenides system has the potential to be used as a semiconductor material for spintronic devices.

Compressive strain on copper surfaces significantly reduces water surface coverage compared to surfaces under tensile strain. This leads to a higher preference for C 2+ products, negatively impacting the production of C1 products. Quantitatively, copper surfaces with compressive strain have a ratio of 9.9 for C 2+ products to C1 products, while surfaces under tensile strain have a ratio of only 1.3. Additionally, copper surfaces under compressive strain demonstrate an impressive C 2+ product selectivity of 80.15% at a current density of 1 A/cm2. [Display omitted] Elastic strain in Cu catalysts enhances their selectivity for the electrochemical CO 2 reduction reaction (eCO 2 RR), particularly toward the formation of multicarbon (C 2+) products. However, the reasons for this selectivity and the effect of catalyst precursors have not yet been clarified. Hence, we employed a redox strategy to induce strain on the surface of Cu nanocrystals. Oxidative transformation was employed to convert Cu nanocrystals to Cu x O nanocrystals; these were subsequently electrochemically reduced to form Cu catalysts, while maintaining their compressive strain. Using a flow cell configuration, a current density of 1 A/cm2 and Faradaic efficiency exceeding 80% were realized for the C 2+ products. The selectivity ratio of C 2+ /C1 was also remarkable at 9.9, surpassing that observed for the Cu catalyst under tensile strain by approximately 7.6 times. In-situ Raman and infrared spectroscopy revealed a decrease in the coverage of K+ ion-hydrated water (K·H 2 O) on the compressively strained Cu catalysts, consistent with molecular dynamics simulations and density functional theory calculations. Finite element method simulations confirmed that reducing the coverage of coordinated K·H 2 O water increased the probability of intermediate reactants interacting with the surface, thereby promoting efficient C–C coupling and enhancing the yield of C 2+ products. These findings provide valuable insights into targeted design strategies for Cu catalysts used in the eCO 2 RR. [ABSTRACT FROM AUTHOR]

External field‐enhanced electrocatalysis is a novel and promising approach for boosting the efficiency of electrocatalytic reactions, potentially achieving significant enhancement without altering the composition and structure of electrocatalysts. In addition, the scaling relations of electrocatalysis typically lead to similar variations of initial‐state and transition‐state (TS) energy, which minimally impacts the reaction energy barrier. A sophisticated design of the external field effects shall break these scaling relations. This review provides a comprehensive overview of current research on the effect of mechanical, electric, and magnetic fields on electrocatalysis. It meticulously details the mechanisms underlying activity enhancement based on external field regulations, spanning from the synthesis of electrocatalytic materials to their behavior during the reaction process and modulation of the electrolyte environment. Additionally, the applications of emerging machine learning (ML) technologies in electrocatalysis design, including machine learning interatomic potentials (MLIPs) to simulate large‐scale and dynamic chemical reaction processes, data‐driven design and optimization of electrocatalysis performance, are briefly reviewed. In addition, the significant potential of ML technologies in conjunction with external field regulation, envisioning them as effective tools for optimizing or reverse designing electrocatalysis, considering both thermodynamic and kinetic factors as well as the dynamic effect of electrocatalyst surfaces under extreme external fields, is highlighted. [ABSTRACT FROM AUTHOR]

Defect engineering is an effective strategy for regulating the electrocatalysis of nanomaterials, yet it is seldom considered for modulating Pt‐based electrocatalysts for the oxygen reduction reaction (ORR). In this study, we designed Ni‐doped vacancy‐rich Pt nanoparticles anchored on nitrogen‐doped graphene (Vac‐NiPt NPs/NG) with a low Pt loading of 3.5 wt . % and a Ni/Pt ratio of 0.038 : 1. Physical characterizations confirmed the presence of abundant atomic‐scale vacancies in the Pt NPs induces long‐range lattice distortions, and the Ni dopant generates a ligand effect resulting in electronic transfer from Ni to Pt. Experimental results and theoretical calculations indicated that atomic‐scale vacancies mainly contributed the tolerance performances towards CO and CH3OH, the ligand effect derived from a tiny of Ni dopant accelerated the transformation from *O to *OH species, thereby improved the ORR activity without compromising the tolerance capabilities. Benefiting from the synergistic interplay between atomic‐scale vacancies and ligand effect, as‐prepared Vac‐NiPt NPs/NG exhibited improved ORR activity, sufficient tolerance capabilities, and excellent durability. This study offers a new avenue for modulating the electrocatalytic activity of metal‐based nanomaterials. [ABSTRACT FROM AUTHOR]

The development of highly efficient electrocatalysts for the ethanol oxidation reaction (EOR) is essential for the commercialization of direct ethanol fuel cells, yet challenges remain. In this study, a one‐pot solution‐phase method to synthesize Pd nanowire networks (NNWs) with very high surface‐to‐volume ratio having numerous twin and grain boundaries is developed. Using the same method, the Pd lattice is further engineered by introducing Ag and Cu atoms to produce AgPd, and CuPd alloy structure which significantly shifts the Pd d‐band center upward and downward, respectively due to strain and ligand effects. Theoretical analysis employing density functional theory (DFT) demonstrates that such modification of the d‐band center significantly influences the adsorption energies of reactants on the catalytic surface. Owing to their notably high surface‐to‐volume ratio and the presence of multiple twin and grain boundaries, Pd NNWs demonstrate significantly enhanced electrocatalytic activity toward EOR, ≈7.2 times greater than that of commercial Pd/C. Remarkably, compared to Pd NNWs, AgPd, and CuPd NNWs display enlarged and reduced electrocatalytic activity toward EOR, respectively. Specifically, Ag4Pd7 NNWs achieve a remarkable mass activity of 9.00 A mgpd−1 for EOR, which is 13.6 times higher than commercial Pd/C. [ABSTRACT FROM AUTHOR]

Janus materials possess a diverse array of properties resulting from the breaking of mirror and inversion symmetries, holding significant potential for nanodevices. This study explores the novel TeMoZAZ' (A = Si,Ge; Z,Z' = N, P, As; Z ≠ Z') monolayers derived from the MoA2Z4 monolayer. Utilizing first‐principles calculations, the stability, electronic, transport, mechanical, and piezoelectric properties of the TeMoZAZ' monolayers are investigated. Among the 12 investigated structures, only five‐ TeMoNSiP, TeMoNSiAs, TeMoPSiAs, TeMoAsSiP and TeMoAsGeP monolayers‐ are found to be stable. The electronic properties analysis reveals metallic behavior in the TeMoNSiAs monolayer, while the remaining structures exhibit indirect or direct band gap semiconductor properties. Futher examination of the semiconducting monolayers indentifies the TeMoAsSiP monolayer with notably high hole carrier mobility along the y‐direction, reaching up to 3622.33 cm2 s−1 V−1. Moreover, investigation into the piezoelectric properties of these four semiconductor structures suggests their suitability for diverse applications in piezoelectric devices. Additionally, the effects of biaxial strain on the electronic and piezoelectric properties of these four semiconductor structures are explored. These findings propose a novel approach for designing 2D Janus materials, expanding the repertoire of 2D MA2Z4‐based Janus family and offering promising candidates for optoelectronic devices, wearable devices, and electromechanical systems. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Molecular Science is the property of Journal of Molecular Science Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

This work is based on density functional theory (DFT) and studies the structural, electronic, thermodynamic properties and dehydrogenation kinetics of the hydride Mg 2 NiH 4 under different uniaxial and biaxial strain applied to Mg 2 Ni or Mg 2 NiH 4. structural properties are first studied based on generalized gradient (GGA) and local density (LDA). Thermodynamic and electronic properties and dehydrogenation kinetics are then studied using the GGA method based on the Perdew-Burke-Ernzerhor (PPE) approximation. The results obtained show that uniaxial/biaxial tensile and compressive strains are capable of inducing structural deformation by increasing the value of the strain step on both Mg 2 Ni and Mg 2 NiH 4 , and that these strains applied to Mg 2 NiH 4 are capable of reducing the stability of the system more than strains applied to Mg 2 Ni, due to the contribution of strain energy. More specifically, it lowers the enthalpy of formation to −40 kJ/mol.H 2 under compressive strain ε = −7.5% or biaxial tensile strain ε = +7.8%, which corresponds exactly to the ideal value suggested by the US Department of Energy (DOE) for materials suitable for hydrogen storage. And the decomposition temperature fell within the fuel cell operating range (PEM) of 289–393 K. On the other hand, under uniaxial and biaxial strains, the activation energy of hydrogen atom diffusion in Mg 2 NiH 4 varied between 0.40 eV and 0.22 eV, resulting in a remarkable improvement in dehydrogenation properties. Analysis of the total (TDOS) and partial (PDOS) density curves shows that the Mg 2 NiH 4 system has a metallic characteristic, and that this characteristic is maintained by increasing the strain pitch, with a variation in the energy width of the valence band. [Display omitted] • Improvement in the thermodynamic properties of Mg 2 NiH 4 under strain. • Compressive strain make Mg 2 NiH 4 more competitive for hydrogen storage. • The results meet DOE standards, boosting hydrogen storage potential in Mg 2 NiH 4. • Biaxial tensile strain improves hydrogenation/dehydrogenation kinetics. • Biaxial strain make Mg 2 NiH 4 more suitable for fuel cell (PEM) operation. [ABSTRACT FROM AUTHOR]

Two-dimensional superconductors, especially the covalent metals such as borophene, have received significant attention due to their new fundamental physics, as well as potential applications. Furthermore, the bilayer borophene has recently ignited interest due to its high stability and versatile properties. Here, the mechanical and superconducting properties of bilayer- δ 6 borophene are explored by means of first-principles computations and anisotropic Migdal–Eliashberg analytics. We find that the coexistence of strong covalent bonds and delocalized metallic bonds endows this structure with remarkable mechanical properties (maximum 2D-Young's modulus of ~570 N/m) and superconductivity with a critical temperature of ~20 K. Moreover, the superconducting critical temperature of this structure can be further boosted to ~46 K by applied strain, which is the highest value known among all borophenes or two-dimensional elemental materials. [ABSTRACT FROM AUTHOR]

In this study, the strain‐induced effects on thermal and electrical transport properties of LaCuOSe are studied by combining first‐principles calculations with semi‐classical Boltzmann transport theory. The results show that external strain affects the crystal and electronic structures of LaCuOSe significantly. It is interesting to find that the electrical conductivity of n‐type LaCuOSe is improved by the tensile strain. In addition, the tensile strain also has positive effects on the Seebeck coefficient of p‐type doped LaCuOSe. Consequently, the power factor of p‐type doped LaCuOSe is enhanced by 18.2% under 10% tensile strain at 800 K. However, due to the obviously affected mechanical properties of LaCuOSe under external strain, the decreased Grüneisen constant and reduced Debye temperatures are resulted, and the lattice thermal conductivity of LaCuOSe at 300 K increases from 2.91 to 5.95 Wm/K with the tensile strain increasing from 0% to 10%. The sharply increased thermal conductivity finally results in the optimal ZT value of 0.076 and 0.417 for ideal p‐ and n‐type LaCuOSe at 800 K being reduced to 0.048 and 0.286 under 10% tensile strain, respectively. These results suggest that the thermoelectrical properties of LaCuOSe need to be further improved for its application under stress. [ABSTRACT FROM AUTHOR]

Tuning the crystal phase of alloy nanocrystals (NCs) offers an alternative way to improve their electrocatalytic performance, but, how heterometals diffuse and form ordered‐phase remains unclear. Herein, for the first time, the mechanism for forming tetrametallic ordered‐phase nanoplates (NPLs) is unraveled. The observations reveal that the intermetallic ordered‐phase nucleates through crystallinity alteration of the seeds and then propagates by reentrant grooves. Notably, the reentrant grooves act as intermediate NCs for ordered‐phase, eventually forming intermetallic PdCuIrCo NPLs. These NPLs substantially outperform for oxygen evolution reaction (221 mV at 10 mA cm−2) and hydrogen evolution reaction (19 mV at 10 mA cm−2) compared to commercial Ir/C and Pd/C catalysts in acidic media. For OER at 1.53 V versus RHE, the PdCuIrCo/C exhibits an enhanced mass activity of 9.8 A mg−1Pd+Ir (about ten times higher) than Ir/C. For HER at ‐0. 2 V versus RHE, PdCuIrCo/C shows a remarkable mass activity of 1.06 A mg−1Pd+Ir, which is three‐fold relative to Pd/C. These improvements can be ascribed to the intermetallic ordered‐structure with high‐valence Ir sites and tensile‐strain. This approach enabled the realization of a previously unobserved mechanism for ordered‐phase NCs. Therefore, this strategy of making ordered‐phase NPLs can be used in diverse heterogeneous catalysis. [ABSTRACT FROM AUTHOR]

This research comprehensively addressed various aspects of hydrogen storage, with a focus on metallic hydride materials, lithium hydride LiH, one of the lightest reversible metal hydrides, boasts a remarkable gravimetric density of up to 12.67 wt% and an impressive volumetric capacity of 4.95 Kg/100 L. Despite these strengths, challenges accompany lithium hydride, such as its elevated formation energy and a high desorption temperature around 600 K–700 K. In this work, ab initio calculations based on Density Functional Theory (DFT) were used to study the thermodynamic and electronic properties of this material with the aim of reducing the high temperature of decomposition while preserving a significant gravimetric capacity and satisfactory stability in line with the U.S. Department of Energy (DOE) standards for solid-state hydrogen storage (ΔH f = - 40 kJ/mol.H 2 and T d = 289 K–393 K). The results obtained show the influence of the doping effect firstly (Li 1-x F x H, Li 1-x N x H) on the improvement of the hydrogen storage properties, with a percentage gain of 50.64% for 4% doping with F and 49.08% for 8% doping with N. Secondly, a 38.63% gain in thermodynamic stability was observed by applying triaxial compressive stresses to the LiH compound. • 4% of fluorine doping in LiH reduces the enthalpy of formation to −39.45 kJ/molH 2 and T d to 301.83 K. • 8% nitrogen doping in LiH decreases formation enthalpy to −41.09 kJ/mol H 2 and T d to 314.38 K. • -12% triaxial compressive strain decreases the formation enthalpy to −49.49 kJ/molH 2 and T d to 378.65 K. [ABSTRACT FROM AUTHOR]

Design and development of advanced electrocatalysts with high performance and low Pt consumption are crucial for reducing the kinetic energy barrier of the cathode oxygen reduction reaction (ORR) and improving the efficiency of proton exchange membrane fuel cells (PEMFC). In this study, we demonstrate a Pb-modulated PtCo system for efficient ORR, in which the inclusion of Pb in ternary alloys induces dislocation defects due to the significant difference in atomic radius. Dislocation-PtCoPb was confirmed to exhibit significantly higher ORR activity and stability in acidic ORR. In practical PEMFC applications, it outperforms the corresponding commercial Pt/C with a mass activity of 0.58 A ⋅ mg Pt − 1 , making it a promising alternative to state-of-the-art Pt-based catalysts. The combination of experimental results and density functional theory (DFT) calculations offers valuable atomic-level insights into the dislocation structures. Pb with a larger atomic radius is located in the lattice stretching region below the dislocation slip plane, forming a structure similar to a Cottrell atmosphere, which reduces the dislocation energy and puts the system in a lower energy state. The Cottrell atmosphere pins the dislocation structure and stabilizes the ternary alloy. By adjusting the amount of added Pb, a moderate level of dislocation density induces a tuned strain effect, thereby enhancing the electrocatalytic mechanism by optimizing the electronic structure of the alloy surface and the adsorption and desorption of oxygen species. This work provides valuable insights into the design and development of lattice dislocation defect structures to trigger strain effects for improving ORR performance. [ABSTRACT FROM AUTHOR]

Abstract University students worldwide are facing increasing mental health challenges. Traditional stress models, like the Job/Study Demand-Resources Model, link stressors directly to strain. Yet, recent studies suggest the influence of strain on stressors may be even stronger. Our research explored these reciprocal dynamics among university students, considering social support and mindfulness as potential moderators. We conducted a two-wave panel study with 264 university students. We ran separate cross-lagged panel structural equation analyses for three key health outcomes—emotional exhaustion, depression, and well-being—each paired with perceived study stressors, specifically workload and work complexity. Findings revealed significant stressor and strain effects, with social support notably moderating the impact of emotional exhaustion on workload. These insights challenge traditional stress theories and underscore the importance of mental health support and effective stress management strategies for students, emphasizing the need for proactive mental health initiatives in academic environments.

A series of carbon black-supported 7.5 wt.% Pd-2.5 wt.% M/C (M: Ag, Ca, Co, Cu, Fe, Ni, Ru, Sn, Zn) electrocatalysts, synthesized via the wet impregnation method, and reduced at 300 °C, were compared in terms of their hydrogen oxidation reaction (HOR) activity in a 0.1 M KOH solution using the thin-film rotating-disk electrode technique. Moreover, 10 wt.% Pd/C and 10 wt.% Pt/C electrocatalysts were prepared in the same manner and used as references. The 7.5 wt.% Pd-2.5 wt.% Ni/C electrocatalyst exhibited the highest HOR activity among the Pd-based electrocatalysts, although it was lower than that of the 10 wt.% Pt/C. Its activity was also found to be higher than that of Pd-Ni electrocatalysts of the same total metal loading (10 wt.%) and reduction temperature (300 °C) but of different Pd to Ni atomic ratio. It was also higher than that of 7.5 wt.% Pd-2.5 wt.% Ni/C electrocatalysts that were reduced at temperatures other than 300 °C. The superior activity of this electrocatalyst was attributed to an optimum value of the hydrogen binding energy of Pd, which was induced by the presence of Ni (electronic effect), as well as to the oxophilic character of Ni, which favors adsorption on the Ni surface of hydroxyl species that readily react with adsorbed hydrogen atoms on neighboring Pd sites in the rate-determining step. [ABSTRACT FROM AUTHOR]

During the development of ultrathin two-dimensional (2D) materials, the appearance of ripples has been widely observed. However, the formation mechanisms and their influences are still rarely investigated, especially their contributions to the electronic structures and optical properties. To compensate for the knowledge gap, we have carried out comprehensive theoretical studies on the monolayer WSe2 with a series of ripple structures from 0 to 12 Å in different lattice sizes. The sensitivity of the formation energy, band structures, electronic structures, and optical properties to the ripple structures have been performed systematically for the first time. The formation of ripples in Armchair and Zigzag simultaneously are more energetically favorable, leading to more flexible optimizations of the optoelectronic properties. The improved charge-locking effect and extension of absorption ranges indicate the significant role of ripple structures. The spontaneous formation of ripples is associated with orbital rearrangements and structural distortions. This leads to the unique charge carrier correlate inversion between W-5d and Se-4p orbitals, resulting in the pinning of the Fermi level. This work has supplied significant references to understand ultrathin 2D structures and benefit their future developments and applications in high-performance optoelectronic devices. [ABSTRACT FROM AUTHOR]

Abstract Tuning the crystal phase of alloy nanocrystals (NCs) offers an alternative way to improve their electrocatalytic performance, but, how heterometals diffuse and form ordered‐phase remains unclear. Herein, for the first time, the mechanism for forming tetrametallic ordered‐phase nanoplates (NPLs) is unraveled. The observations reveal that the intermetallic ordered‐phase nucleates through crystallinity alteration of the seeds and then propagates by reentrant grooves. Notably, the reentrant grooves act as intermediate NCs for ordered‐phase, eventually forming intermetallic PdCuIrCo NPLs. These NPLs substantially outperform for oxygen evolution reaction (221 mV at 10 mA cm−2) and hydrogen evolution reaction (19 mV at 10 mA cm−2) compared to commercial Ir/C and Pd/C catalysts in acidic media. For OER at 1.53 V versus RHE, the PdCuIrCo/C exhibits an enhanced mass activity of 9.8 A mg−1Pd+Ir (about ten times higher) than Ir/C. For HER at ‐0. 2 V versus RHE, PdCuIrCo/C shows a remarkable mass activity of 1.06 A mg−1Pd+Ir, which is three‐fold relative to Pd/C. These improvements can be ascribed to the intermetallic ordered‐structure with high‐valence Ir sites and tensile‐strain. This approach enabled the realization of a previously unobserved mechanism for ordered‐phase NCs. Therefore, this strategy of making ordered‐phase NPLs can be used in diverse heterogeneous catalysis.

The development of economically viable anode catalysts for the alcohol oxidation reaction (AOR) has been a long-standing challenge in direct alcohol fuel cells (DAFCs). A series of Pd–Ag nanoparticles embedded in mesoporous carbon were fabricated in this study using a green approach that did not require the use of a surfactant, which exhibited better catalytic properties for AOR. Experiments and DFT calculations reveal that the d-band center of Pd is influenced by both strain and ligand effects, with the ligand effect predominating. The electrochemical studies demonstrated that the composite-optimized Pd–Ag alloy at a Pd/Ag molar ratio of 1:1 was the highest in terms of ethanol oxidation (EOR) and ethylene glycol oxidation (EGOR) catalytic activity. The mass activities of Pd1Ag1/MC for EOR and EGOR were 7921 mA mg−1 and 11,520 mA mg−1, respectively, which were 3.77 and 5.3 fold greater than Pd/C. The impressive performance of Pd1Ag1/MC catalyst could be attributed to the vital roles of the unique mesoporous structure of carbon sphere with abundant self-doping defect and the boosting effect of Ag (benefit from optimized d-band electronic structure and bi-functional mechanism). The present simple method of synthesizing low-cost, easy-to-use, and high-performance catalysts contributes to the exploration of the large-scale practical applications of direct alkaline alcohol fuel cells. [ABSTRACT FROM AUTHOR]

The correlation between lattice strain induced by metal dispersion into grain and the cathodic overpotential is studied for increasing oxygen‐dissociation activity and improving power density of solid oxide fuel cells (SOFC) at decreased temperature. Pt or Au dispersion in Pr1.90Ni0.71Cu0.21Ga0.05O4+d (PNCG) is prepared and the 3D tensile strain is successfully induced after sintering by a mismatch in thermal expansion coefficient. Due to higher hardness and melting temperature, Pt dispersion into bulk of PNCG introduces larger tensile strain than that by Au at the same amount. In particular, at 1 mol% Pt dispersion, large tensile strain of 0.67% is induced. Overpotential of 1 mol% Pt‐PNCG cathode is 8 times smaller (35 mV) than that of PNCG (270 mV) at 800 °C and 300 mA cm−2, and it is found that the cathodic overpotential of PNCG is decreased with tensile strain on both Pt and Au dispersion. This cathodic activity enhancement appears to be related with the increased diffusivity of oxide ion in PNCG. In this study, cathodic overpotential is more significantly influenced by the induced tensile strain comparing with the intrinsic catalytic activity of the dispersed metal. [ABSTRACT FROM AUTHOR]

Infinitene was synthesized in a previous study in 2021, and the molecule showed high strain energy. It was not clear how the strain affected the aromatic character of the molecule. To discuss this problem, the aromatic properties of dodecacene, [12]circulene, and infinitene have been studied. The structures of these compounds have been optimized at the DFT/B3LYP/6-311G + (d,p) level of theory, and the energy of the π orbitals has been used to determine the D’ index of the aromaticity. D′ for dodecacene, [12]circulene, and infinitene were 1.45, 1.45, and 1.50, respectively, showing that infinitene is an aromatic compound but with a lower aromatic character, which is in agreement with the observed strain.

The correlation between lattice strain induced by metal dispersion into grain and the cathodic overpotential is studied for increasing oxygen‐dissociation activity and improving power density of solid oxide fuel cells (SOFC) at decreased temperature. Pt or Au dispersion in Pr1.90Ni0.71Cu0.21Ga0.05O4+d (PNCG) is prepared and the 3D tensile strain is successfully induced after sintering by a mismatch in thermal expansion coefficient. Due to higher hardness and melting temperature, Pt dispersion into bulk of PNCG introduces larger tensile strain than that by Au at the same amount. In particular, at 1 mol% Pt dispersion, large tensile strain of 0.67% is induced. Overpotential of 1 mol% Pt‐PNCG cathode is 8 times smaller (35 mV) than that of PNCG (270 mV) at 800 °C and 300 mA cm−2, and it is found that the cathodic overpotential of PNCG is decreased with tensile strain on both Pt and Au dispersion. This cathodic activity enhancement appears to be related with the increased diffusivity of oxide ion in PNCG. In this study, cathodic overpotential is more significantly influenced by the induced tensile strain comparing with the intrinsic catalytic activity of the dispersed metal.

To date, precisely tailoring local active sites of well‐defined earth‐abundant metal‐free carbon‐based electrocatalysts for attractive electrocatalytic oxygen reduction reaction (ORR), remains challenging. Herein, the authors successfully introduce a strain effect on active C–C bonds adjacent to edged graphitic nitrogen (N), which raises appropriate spin‐polarization and charge density of carbon active sites and kinetically favor the facilitation of O2 adsorption and the activation of O‐containing intermediates. Thus, the constructed metal‐free carbon nanoribbons (CNRs‐C) with high‐curved edges exhibit outstanding ORR activity with half‐wave potentials of 0.78 and 0.9 V in 0.5 m H2SO4 and 0.1 m KOH, respectively, overwhelming the planar one (0.52 and 0.81 V) and the N‐doped carbon sheet (0.41 and 0.71 V). Especially in acidic media, the kinetic current density (Jk) is 18 times higher than that of the planar one and the N‐doped carbon sheet. Notably, these findings show the spin polarization of the asymmetric structure by introducing a strain effect on the C–C bonds for boosting ORR. [ABSTRACT FROM AUTHOR]

Van der Waals (vdW) layered materials exhibit fruitful novel physical properties. The energy band of such materials depends strongly on their structures, and a tremendous variation in their physical properties can be deduced from a tiny change in inter‐layer spacing, twist angle, or in‐plane strain. In this work, a kind of vdW layered material of spiral antimonene is constructed, and the strain effects in the material are studied. The spiral antimonene is grown on a germanium (Ge) substrate and is induced by a helical dislocation penetrating through few atomic‐layers of antimonene (β‐phase). The as‐grown spiral is intrinsically strained, and the lattice distortion is found to be pinned around the dislocation. Both spontaneous inter‐layer twist and in‐plane anisotropic strain are observed in scanning tunneling microscope (STM) measurements. The strain in the spiral antimonene can be significantly modified by STM tip interaction, leading to a variation in the surface electronic density of states (DOS) and a large modification in the work function of up to a few hundreds of millielectron‐volts (meV). Those strain effects are expected to have potential applications in building up novel piezoelectric devices. [ABSTRACT FROM AUTHOR]

Infinitene was synthesized in a previous study in 2021, and the molecule showed high strain energy. It was not clear how the strain affected the aromatic character of the molecule. To discuss this problem, the aromatic properties of dodecacene, [12]circulene, and infinitene have been studied. The structures of these compounds have been optimized at the DFT/B3LYP/6-311G + (d,p) level of theory, and the energy of the π orbitals has been used to determine the D' index of the aromaticity. D′ for dodecacene, [12]circulene, and infinitene were 1.45, 1.45, and 1.50, respectively, showing that infinitene is an aromatic compound but with a lower aromatic character, which is in agreement with the observed strain. [ABSTRACT FROM AUTHOR]

Abstract To date, precisely tailoring local active sites of well‐defined earth‐abundant metal‐free carbon‐based electrocatalysts for attractive electrocatalytic oxygen reduction reaction (ORR), remains challenging. Herein, the authors successfully introduce a strain effect on active C–C bonds adjacent to edged graphitic nitrogen (N), which raises appropriate spin‐polarization and charge density of carbon active sites and kinetically favor the facilitation of O2 adsorption and the activation of O‐containing intermediates. Thus, the constructed metal‐free carbon nanoribbons (CNRs‐C) with high‐curved edges exhibit outstanding ORR activity with half‐wave potentials of 0.78 and 0.9 V in 0.5 m H2SO4 and 0.1 m KOH, respectively, overwhelming the planar one (0.52 and 0.81 V) and the N‐doped carbon sheet (0.41 and 0.71 V). Especially in acidic media, the kinetic current density (Jk) is 18 times higher than that of the planar one and the N‐doped carbon sheet. Notably, these findings show the spin polarization of the asymmetric structure by introducing a strain effect on the C–C bonds for boosting ORR.

Abstract Van der Waals (vdW) layered materials exhibit fruitful novel physical properties. The energy band of such materials depends strongly on their structures, and a tremendous variation in their physical properties can be deduced from a tiny change in inter‐layer spacing, twist angle, or in‐plane strain. In this work, a kind of vdW layered material of spiral antimonene is constructed, and the strain effects in the material are studied. The spiral antimonene is grown on a germanium (Ge) substrate and is induced by a helical dislocation penetrating through few atomic‐layers of antimonene (β‐phase). The as‐grown spiral is intrinsically strained, and the lattice distortion is found to be pinned around the dislocation. Both spontaneous inter‐layer twist and in‐plane anisotropic strain are observed in scanning tunneling microscope (STM) measurements. The strain in the spiral antimonene can be significantly modified by STM tip interaction, leading to a variation in the surface electronic density of states (DOS) and a large modification in the work function of up to a few hundreds of millielectron‐volts (meV). Those strain effects are expected to have potential applications in building up novel piezoelectric devices.

A series of carbon black-supported 7.5 wt.% Pd-2.5 wt.% M/C (M: Ag, Ca, Co, Cu, Fe, Ni, Ru, Sn, Zn) electrocatalysts, synthesized via the wet impregnation method, and reduced at 300 °C, were compared in terms of their hydrogen oxidation reaction (HOR) activity in a 0.1 M KOH solution using the thin-film rotating-disk electrode technique. Moreover, 10 wt.% Pd/C and 10 wt.% Pt/C electrocatalysts were prepared in the same manner and used as references. The 7.5 wt.% Pd-2.5 wt.% Ni/C electrocatalyst exhibited the highest HOR activity among the Pd-based electrocatalysts, although it was lower than that of the 10 wt.% Pt/C. Its activity was also found to be higher than that of Pd-Ni electrocatalysts of the same total metal loading (10 wt.%) and reduction temperature (300 °C) but of different Pd to Ni atomic ratio. It was also higher than that of 7.5 wt.% Pd-2.5 wt.% Ni/C electrocatalysts that were reduced at temperatures other than 300 °C. The superior activity of this electrocatalyst was attributed to an optimum value of the hydrogen binding energy of Pd, which was induced by the presence of Ni (electronic effect), as well as to the oxophilic character of Ni, which favors adsorption on the Ni surface of hydroxyl species that readily react with adsorbed hydrogen atoms on neighboring Pd sites in the rate-determining step.

Electronic and magnetic properties of Ga14N16−nGd2Cn monolayers are investigated by means of the first principle calculation. The generalized gradient approximation (GGA) of the density functional theory with the on-site Coulomb energy U was considered (GGA + U). It is found that the total magnetic moment of a Ga14N16Gd2 monolayer is 14 μ B with an antiferromagnetic (AFM) phase. C atom substitutional impurity can effectively change the magnetic state of Ga14N16−nGd2Cn monolayers to ferromagnetic phases (FM), and the magnetic moment increases by 1 μ B /1C. The stable FM phase is due to the p-d coupling orbitals between the C-2p and Gd-5d states. Moreover, Curie temperature (TC) close to room temperature (TR, 300 K) is observed in the Ga14N16Gd2C2 monolayer, and the highest value can reach 261.46 K. In addition, the strain effect has a significant positive effect on the T C of the Ga14N16−nGd2Cn monolayer, which is much higher than the T R , and the highest value is 525.50 K. This provides an opportunity to further explore the application of two-dimensional magnetic materials in spintronic devices. [ABSTRACT FROM AUTHOR]

The effect of strain (up to 8%) on the polarization of bulk PbTiO3 is clarified, in which the focus is put on the ferroelectric hysteresis loop. The shell model, a powerful simulation tool for calculating electric polarization, is developed. The results obtained show that the ferroelectric hysteresis loop is expanded or shrunk under the strain. Besides, the study also points out two main results which have potential applications in practice. (1) The remanent polarization is enhanced significantly under the compressive biaxial strain (1.68 times). (2) The ferroelectric-paraelectric phase transition can be achieved under the compressive uniaxial strain (at 8%). [ABSTRACT FROM AUTHOR]

Exploring the controlled magnetic anisotropy energy (MAE) in two-dimensional (2D) ferromagnets is an essential step towards the emergent magnetic tunnel junctions (MTJs) with robust storage stability and low-power consumption. In addition to the transitional charge doping method, we propose that stacking 2D ferromagnet 1T-CrTe 2 with electrides substrate can achieve not only the high interfacial charge transfer up to 5.24×1014 cm−2 and but also efficient modification of magnetic behaviors via interfacial engineering. Employing first-principles calculations, we show that the 1T-CrTe 2 /Ca 2 N(Y 2 C) heterostructures exhibit a significant reduction in MAE with a spin reorientation. Notably, the synergistic effect of internal charge transfer, external strain and charge doping shows a significant influence on the magnetic behaviors of the bilayer structures, enabling an efficient modulating of their MAE with distinct dependences. We elucidate that the underlying mechanism is the synergistic effect induced alteration of the spin-polarized p x and p y states on the Te atom located at the interfaces, which in turn changes the competitive spin-orbit coupling (SOC) contributions to the MAE. These findings provide a practical path toward the controllable MAE in 2D ferromagnets, and make the proposed heterostructures promising candidates for emergent spintronic devices. • 1T-CrTe 2 /Ca 2 N and 1T-CrTe 2 /Y 2 C heterojunctions were investigated for tunable 2D ferromagnetism. • The synergistic effect of interfacial charge transfer and strain was investigated for controlling the MAE of 1T-CrTe 2. • Significant tuning of MAE arises from the altered electron occupancy of the interface Te-derived p -orbitals. [ABSTRACT FROM AUTHOR]

[Display omitted] • Using DFT calculations, the stability and dehydrogenation thermodynamics of KMgH 3 perovskite are influenced by the triaxial strain. • Under −7 % triaxial compression, ΔH and T des decreased from −73.48 kJ/mol.H 2 and 565 K to −39.36 kJ/mol.H 2 and 302 K, respectively. • Under +7 % triaxial tensile, ΔH and T des were both changed to −47.24 kJ/mol.H 2 and 312.92 K, respectively. • Obtained values of ΔH and T des align closely with those reported for practical application in hydrogen storage systems. Hydrogen, as a promising clean energy carrier derived from renewable sources, can be effectively stored in solid-state hydrides due to their safety, high capacity, and favorable conditions. This study investigates the impact of triaxial stress on the hydrogen storage properties of the perovskite-type compound KMgH 3. Employing first-principles calculations based on density functional theory (DFT) with the FP-LAPW method, we demonstrate that a maximum triaxial compressive strain of ε = −7 % enhances KMgH 3 ′s formation energy and reduces its desorption temperature. Specifically, the formation energy and desorption temperature values were determined to be −39.36 kJ/mol.H 2 and 302 K, respectively, compared to −73.48 kJ/mol.H 2 and 565 K under ambient conditions. Density of states analysis reveals that these improvements correlate with modifications in the electronic structure near the Fermi level. Our findings underscore the potential of KMgH 3 as a promising hydrogen storage material. [ABSTRACT FROM AUTHOR]

Photocatalytical hydrogen evolution by water splitting with semiconductor photocatalysts is one of the important strategies meet sustainable energy demands. However, the serious recombination of photogenerated charges and weak light absorption are the two factors that limit the application of photocatalytical hydrogen evolution by water splitting. Point defect engineering, as a typical photocatalyst modification strategy, has been verified to be an effective way to improve the catalytic activity of semiconductor photocatalysts. Even though, it remains challenging to achieve the rational design and accurate regulation of point defects. Herein, TiO2 is taken as a model photocatalyst. The introduction of oxygen vacancies is achieved by aluminothermic reduction and the distribution of oxygen vacancies is also accurately controlled. Furthermore, the synergistic effect upon combination with the strain effect and doping strategy is accomplished for tradeoff between thermodynamics and kinetics during the photocatalytic system of TiO2 monocomponet to enhance the photocatalytic hydrogen evolution. In this work, the construction strategies of three types of point defect are investigated and summarized. The coupling mechanism of multicomponent defect to promote the photocatalytic hydrogen evolution by water splitting is elucidated, and the structure-function relationship between defect structure and catalytic activity is further established. This work also provides theoretical and experimental guidance for the reasonable and controllable design of point defects in other semiconductor photocatalysts.

1D TaSe3 exhibits many unusual physical properties due to its distorted type‐II chains. Ribbon‐shaped single crystals can be easily bended along the b‐axis, forming rings. This study investigates the magnetoresistance (MR) of TaSe3 up to 60 T in both unbended (ribbon shape) and ring‐shaped (bended ribbon) samples. Notable changes are found in the magnetotransport properties between the two different shaped samples. One is that the MR in ring‐shaped samples is three orders lower than that in unbended samples under the same sample environment. In addition, linear MR is observed above ≈20 T in ring‐shaped samples when the magnetic field is parallel or perpendicular to the rings. Quantum oscillations are also observed as a function of the magnetic field when the magnetic field is applied parallel to rings, possibly due to the Altshuler–Aronov–Spivak effect or the inversion of the lowest Landau level beyond the quantum limit. All these results are related to strain‐induced electronic structure change in TaSe3, an effective way to tune physical properties in low‐dimensional materials. [ABSTRACT FROM AUTHOR]

By means of first-principles calculations, we report the in-plane strain effect on the structural stability, electronic structures, and optical properties of antimonene/germanane van der Waals heterostructure achieved by vertically stacking antimonene and germanene monolayers. The antimonene/germanane heterostructure with type-II band alignment has an indirect band gap of 1.38 eV. The band gap, band alignment, carrier mobility, and optical absorption coefficient of the heterostructure can be tuned by loading in-plane strain. In particular, the in-plane strain can drive multiple indirect–direct–indirect band gap transitions and the band-edge alignment from type-I to type-II. Moreover, the heterostructure exhibits increased hole mobility and ultra-high electron mobility up to 3 × 104 cm2 V−1 s−1 under the tensile strain of 4%. These findings suggest large potential of antimonene/germanane heterostructure for electronic and optoelectronic applications. [ABSTRACT FROM AUTHOR]

The surface structure and lattice strain necessary to optimize oxygen reduction reaction (ORR) in a cost‐effective electrocatalyst still requires systematic exploration. Here, by means of oxidative etching of surface confinement stacking faults, a comparative study of the influence of defects on the growth and lattice strain of PtAgPb core‐shell nanoplates for ORR is conducted. Stacking faults are key to forming the core–shell structure and induce tensile and compressive strains to improve catalytic performance of nanoplates. In particular, the compressive strain arising from the optimal composition of nanoplates enhances the ORR activity. The findings show how compressive strain in core–shell nanoplates shift the electronic band structure of platinum (Pt) and weakens chemisorption of oxygenated species. As a result, the obtained PtAgPb‐IV/C nanoplates display superior specific and mass activities (5.06 mA cm−2 and 2.24 A mgPt−1) for ORR that are ≈18 and ≈13 times higher than that of commercial Pt/C, placing it among the best reported Pt based ORR electrocatalysts. Furthermore, the PtAgPb‐IV/C catalyst exhibits substantially improved durability relative to commercial Pt/C catalysts. This work represents a major step toward the deterministic synthesis of Pt‐based multimetallic nanocrystals with specific structure and surface strain for efficient ORR performance. [ABSTRACT FROM AUTHOR]

Recently, biphenylene was successfully synthesized as a novel allotrope of carbon. In this investigation, non-equilibrium molecular dynamics calculations are conducted to explore the intrinsic thermal properties of biphenylene. The isotropic thermal conductivity of biphenylene is obtained, which is also sensitive to size and temperature. Furthermore, the graphene/biphenylene lateral heterostructure is constructed to possess an interfacial thermal conductance of about 2.84 × 109 W K−1 m−2. The external tensile strain can induce a redshift of the vibrational density of states of pristine graphene and biphenylene, and the improved overlap also results in an enhanced heat flux in the biphenylene/graphene heterostructure. Our approach can provide theoretical guidance to design a thermal management device based on graphene and biphenylene.

In the present work, the evolution of atomic structures and related changes in energy state, atomic displacement and free volume of symmetrical grain boundaries (GB) under the effects of external strain in body-centered cubic (bcc) iron are investigated by the molecular dynamics (MD) method. The results indicate that without external strain, full MD relaxations at high temperatures are necessary to obtain the lower energy states of GBs, especially for GBs that have lost the symmetrical feature near GB planes following MD relaxations. Under external strain, two mechanisms are explored for the failure of these GBs, including slip system activation, dislocation nucleation and dislocation network formation induced directly by either the external strain field or by phase transformation from the initial bcc to fcc structure under the effects of external strain. Detailed analysis shows that the change in free volume is related to local structure changes in these two mechanisms, and can also lead to increases in local stress concentration. These findings provide a new explanation for the failure of GBs in BCC iron systems. [ABSTRACT FROM AUTHOR]

Electrocatalytic CO2 reduction reaction (CO2RR) is one of the effective means to realize CO2 resource utilization. Among the high-efficiency metal-based catalysts, Cu is a star material profiting from its ability for CO2 reduction into valuable hydrocarbon products. However, due to the difficulty in activating CO2 and regulating intermediate adsorption/desorption properties, the CO2RR activity and selectivity of Cu-based catalysts still cannot meet the requirements of industrial applications. The design of Cu-based bimetallic catalysts is a potential strategy because the introduction of the second metal can well promote the activation of CO2 and break the linear scaling relationship in intermediate adsorption/desorption. In this review, the synergistic enhancements of Cu-based bimetals on CO2 activation and intermediate adsorption/desorption are analyzed in detail, including the advantages caused by the morphology of Cu-based bimetallic catalysts, the local electric field effect induced by the special nanoneedle structure, the interface engineering (strain effect, atomic arrangement, interface regulation), and other particular effects (electronic effect and tandem effect). Finally, the challenges and perspectives on the development of Cu-based bimetallic catalysts for CO2 reduction are proposed.

Monolayer blue phosphorene (BlueP) systems were investigated under biaxial strain range from −10% to +10%. All these systems exhibit excellent stability, accompanying changes in the electronic and optical properties. BlueP becomes metallic at −10% strain and transforms into a direct semiconductor at 10% strain while maintaining indirect semiconductor behaviors at −8% to +8% strain. The bandgap of BlueP decreases linearly with strain, and tensile strain exhibits a more moderate bandgap modulation than compressive strain. The real part of the dielectric function of BlueP is enhanced under compressive strain, while the optical absorption in the visible and the infrared light regions increases significantly under tensile strain. The maximum absorption coefficient of 0.52 ×105/cm occurs at 530 nm with the 10% strain. Our analysis indicates that the semiconductor–metal transition and the indirect–direct bandgap transition are the competition results of the energy states near the Fermi level under a massive strain. The potent compressive strain leads the py orbitals of the conduction band to move downward and pass through the Fermi level at the K point. The robust tensile strain guides the energy states at the Γ point to approach the Fermi level and become the band edges. Our results suggest that the energy storage capacity of BlueP can be significantly improved by compressive strain, while the visible light photocatalytic performance is enhanced by tensile strains of less than 8%. Our works provide a reference for the practical applications of BlueP in photocatalyst, photovoltaic cells, and electronic devices.

High-entropy alloys (HEAs) have the potential to be a paradigm-shift for rational catalyst discovery but this new type of alloy requires a completely new approach to predict the surface reactivity. In addition to the ligand effect perturbing the surface-adsorbate bond, the random configuration of elements in the surface will also induce local strain effects due to the varying radii of neighboring atoms. Accurate modelling of HEA surface reactivity requires an estimate of this effect: To what degree is the adsorption of intermediates on these lattice distorted atomic environments affected by local strain? In this study, more than 3,500 density functional theory (DFT) calculated adsorption energies of *OH and *O adsorbed on the HEAs IrPdPtRhRu and AgAuCuPdPt are statistically analyzed with respect to the lattice constants of the alloys and the surfaces of each individual binding site. It is found that the inherent distortion of the lattice structure in HEAs releases the local strain effect on the adsorption energy as the atomic environment surrounding the binding atom(s) settles into a relaxed structure. This is even observed to be true for clusters of atoms of which the sizes deviate significantly from the atomic environment in which they are embedded. This elucidates an important aspect of binding site interaction with the neighboring atoms and thus constitutes a step towards a more accurate theoretical model of estimating the reactivity of HEA surfaces. [ABSTRACT FROM AUTHOR]

The present work is based on the computational study of MoS2 monolayer and effect of tensile strain on its atomic level structure. The bandgap for MoS2 monolayer, defected MoS2 monolayer and Silicon-doped monolayer are 1.82 eV (direct bandgap), 0.04 (indirect bandgap) and 1.25 eV (indirect bandgap), respectively. The impact of tensile strain (0-0.7 %) on the bandgap and effective mass of charge carriers of these MoS2 structures has been investigated. The bandgap decrease of 5.76 %, 31.86 % and 6.03 % has been observed in the three structures for biaxial strain while the impact of uniaxial strain is quite low. The impact of higher temperature on the bandgap under biaxial tensile strain has been also analyzed in this paper. These observations are extremely important for 2D material-based research for electronic applications. [ABSTRACT FROM AUTHOR]