Advancing electrochemical nitrogen reduction: Efficacy of two-dimensional SiP layered structures with single-atom transition metal catalysts.

Researchers are interested in single-atom catalysts with atomically scattered metals relishing the enhanced electrocatalytic activity for nitrogen reduction and 100 % metal atom utilization. In this paper, we investigated 18 transition metals (TM) spanning 3d to 5d series as efficient nitrogen reduction reaction (NRR) catalysts on defective 2D SiP layered structures through first-principles calculation. A systematic screening identified Mo@SiP, Nb@SiP, Ta@SiP and W@SiP as superior, demonstrating enhanced ammonia synthesis with significantly lower limiting potentials (-0.

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites AAuAuX (A = Rb, Cs; X = Cl, Br, I).

As a possible alternative to lead halide perovskites, inorganic mixed-valence Au-based halide perovskites have drawn much attention. In the current research, we have conducted comprehensive theoretical calculations to reveal the structural feature, thermodynamic and dynamic stability, mechanical behavior, optoelectronic properties, and photovoltaic performance of Au-based halide perovskites AAuAuX (A = Rb, Cs; X = Cl, Br, I). The structural parameters of these compounds are carefully analyzed.

Iron/cobalt/nickel regulation for efficient photocatalytic carbon dioxide reduction over phthalocyanine covalent organic frameworks.

Using solar photocatalytic CO reduction to produce high-value-added products is a promising solution to environmental problems caused by greenhouse gases. Metal phthalocyanine COFs possess a suitable band structure and strong light absorption ability, making them a promising candidate for photocatalytic CO reduction. However, the relationship between the electronic structure of these materials and photocatalytic properties, as well as the mechanism of photocatalytic CO reduction, is still unclear.

Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics.

Chalcogenide perovskites have recently attracted enormous attention since they show promising optoelectronic properties and high stability for photovoltaic applications. Herein, the relative stability and photoactive properties of chalcogenide perovskites AZrX (A = Ca, Sr, Ba; X = S, Se) including the needle-like (α phase) and distorted perovskite (β phase) structures are first revealed. The results show that the difference in the relative stability is large between the α and β phases for both AZrS and AZrSe.

Discovering the desirable physical properties of arsenic compounds ABAs and their alloys: a theoretical study.

In the current study, the stability, elastic, electronic, and optical properties of ABAs (A = Ca, Sr; B = Mg, Zn, Cd) and their alloys with a trigonal CaAlSi-type structure are thoroughly examined for the first time based on the first-principles calculations. The optimized structural parameters are highly consistent with the experimental data. The dynamic stability of four alloys is demonstrated by computing their phonon spectra.

mA Modification Involves in Enriched Environment-Induced Neurogenesis and Cognition Enhancement.

Although previous studies have shown that an enriched environment (EE) promotes neurogenesis and alters DNA and histone modifications, it remains largely unknown whether an EE affects epitranscriptome in the context of neuronal development. Here, we showed that EE exposure enhanced the pool of adult neural stem/progenitor cells (aNSPCs) and promoted neuronal differentiation of aNSPCs. EE exposure also improved cognitive capabilities and altered the expression of genes relating to neuronal development, neurogenesis, and memory.

(Li,Na)SbS as a promising solar absorber material: A theoretical investigation.

NaSbS has been proposed as a novel photovoltaic material, but its band gap is not suitable for single-junction solar cells. In the present study, the systematic first-principles calculations were carried out to investigate the structural, mechanical, electronic and optical properties of ASbS (A = Li, Na, K) and NaLiSbS solid solutions. These structures show good structural stability compared to CHNHPbI.

Indirect-to-direct band gap transition and optical properties of metal alloys of CsTe Ti I: a theoretical study.

In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications. However, most double perovskites are not suitable for single-junction solar cells due to their large band gaps (over 2.0 eV).

Stable lead-free perovskite solar cells: A first-principles investigation.

A suitable substitution of the lead element in lead-based halide perovskites is a feasible approach to explore lead-free perovskite material with excellent stability, tunable band gap, high optical absorption, and better photovoltaic performance. In this study, the toxic lead is replaced by mixing Ba/Si and Ba/Sn to develop environmentally friendly perovskite materials with excellent properties. MABaSnI has shown evidently improved properties in terms of structural stability and suitable band gap, which indicates that MABaSnI can become the most potential material for applications in single-junction solar cells.

Mixed-Cation Mixed-Metal Halide Perovskites for Photovoltaic Applications: A Theoretical Study.

Perovskite solar cells based on multiple cations have shown excellent optoelectronic properties with high power conversion efficiency. Herein, the structural, electronic, and optical properties of mixed-cation mixed-metal perovskites MA Cs PbSnI were studied by employing the first-principles calculations for the first time. Our calculated results reveal that these perovskite materials possess direct band gaps in the range of 1.

Insight into the Improved Phase Stability of CsPbI from First-Principles Calculations.

The effect of organic cation doping with aziridinium (Az) on the material properties of CsPbI was investigated by applying first-principles calculations. The results showed that the phase stability is greatly improved by incorporating the organic cation Az at the A site of CsPbI. However, the band gap of CsPbI is further enlarged from 1.

First-principles study of structural stability, electronic and optical properties of GA-doped MAPbI.

Organic-inorganic hybrid halide perovskites have been considered as potential photoconductive materials for photovoltaic applications. Through first-principles calculations, we have investigated the structural stability, electronic and optical properties of GA-doped MAPbI. Our calculated results reveal that 25% GA doping slightly reduce the structural stability of MAPbI.

Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations.

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells. Formamidinium (FA), methylammonium (MA), and Cs cations are widely studied in the field of mixed-cation hybrid halide perovskites. In this work, we have investigated ethylammonium (CHCHNH, EA) as an alternative cation to explore the stabilities and electronic properties of mixed MA EA PbI perovskites.

Pressure-induced effects in the inorganic halide perovskite CsGeI.

Perovskite photovoltaic materials are gaining significant attention due to their excellent photovoltaic properties. In this study, density functional theory calculations were performed to investigate the structure and electronic and optical properties of CsGeI under hydrostatic strain. The results show that the band gap of CsGeI can be tuned from 0.

Enhancement of serological immune responses to foot-and-mouth disease vaccine by a supplement made of extract of cochinchina momordica seeds.

Foot-and-mouth disease (FMD) is a highly contagious disease affecting cloven-hoofed animals. Vaccination against FMD is a routine practice in many countries where the disease is endemic. This study was designed first to investigate the extract of the seeds of Momordica cochinchinensis (Lour.