Screener and Enumerator with Force-Field Optimization (SEFFO): algorithm for searching adsorption sites and configurations on 2D materials DOI Creative Commons
Leran Lu, Wei Cao, Romain Botella

и другие.

Computer Physics Communications, Год журнала: 2024, Номер unknown, С. 109440 - 109440

Опубликована: Ноя. 1, 2024

Язык: Английский

Fabrication of Co2RuS6/CdS Z-scheme heterojunction with sulfur vacancy for enhanced piezo-photocatalytic H2 evolution and in-depth analysis of charge-separation mechanism DOI
Bin Zhu, Nan Li,

Lanlan Huo

и другие.

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 51, С. 1267 - 1276

Опубликована: Ноя. 16, 2023

Язык: Английский

Процитировано

18

Direct Z-scheme ZrS2/InP heterostructure as an efficient photocatalyst for overall water-splitting under acidic, alkaline and neutral environments DOI

Yong-Sen Yang,

Yan Zhang, Yufei Luo

и другие.

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 185, С. 108857 - 108857

Опубликована: Авг. 30, 2024

Язык: Английский

Процитировано

5

ZrS2/Ga2SSe heterojunction: A direct Z-scheme heterojunction with excellent photocatalytic performance across the entire pH range and high solar-to-hydrogen efficiency DOI
Wenqiang Li, Yongchao Liang, Xiaoxiao Li

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 94, С. 166 - 178

Опубликована: Ноя. 11, 2024

Язык: Английский

Процитировано

5

High-efficiency photocatalytic hydrogen production and wide-range strain in Z-type heterojunction GaN/PtS2 based on first-principles DOI
Xiaoxiao Li, Yongchao Liang, Wenqiang Li

и другие.

Molecular Catalysis, Год журнала: 2024, Номер 572, С. 114769 - 114769

Опубликована: Дек. 9, 2024

Язык: Английский

Процитировано

3

Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity DOI
Yan Zhang,

Yong-Sen Yang,

Yufei Luo

и другие.

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112720 - 112720

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0

DFT Investigation of a Direct Z-Scheme Photocatalyst for Overall Water Splitting: Janus Ga2SSe/Bi2O3 Van Der Waals Heterojunction DOI Open Access
Fan Yang, Pascal Boulet, Marie‐Christine Record

и другие.

Materials, Год журнала: 2025, Номер 18(7), С. 1648 - 1648

Опубликована: Апрель 3, 2025

Constructing van der Waals heterojunctions with excellent properties has attracted considerable attention in the field of photocatalytic water splitting. In this study, four patterns, coined A, B, C, and D Janus Ga2SSe/Bi2O3 (vdW) different stacking modes, were investigated using first-principles calculations. Their stability, electronic structure, optical analyzed detail. Among these, patterns A C demonstrate stable behavior operate as direct Z-scheme photocatalysts, exhibiting band gaps 1.83 eV 1.62 eV. addition, suitable edge positions make them effective for decomposition. The built-in electric across heterojunction interface effectively inhibits electron-hole recombination, thereby improving efficiency. absorption coefficients show that exhibit higher light intensity than Ga2SSe Bi2O3 monolayers, spanning from ultraviolet to visible range. corrected solar-to-hydrogen (STH) efficiencies are 13.60% 12.08%, respectively. application hydrostatic pressure biaxial tensile strain distinct effects on performance: preferentially enhances hydrogen evolution reaction (HER), while primarily improves oxygen (OER). Furthermore, exhibited enhanced UV-visible spectrum increasing pressure. Notably, a 1% results an improvement These hold great promise photocatalysts overall

Язык: Английский

Процитировано

0

Mechanism study on direct Z-scheme HfSSe/Arsenene van der Waals heterojunction for photocatalytic water splitting DOI
Jiaxin Wang, Guili Liu, Lin Wei

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 81, С. 785 - 794

Опубликована: Июль 26, 2024

Язык: Английский

Процитировано

2

Tailoring band structures and photocatalytic overall water splitting in a two-dimensional GaN/black phosphorus heterojunction: First-principles calculations DOI Creative Commons
Xiaodong Hao,

Qiheng Ma,

Xishuo Zhang

и другие.

Journal of Applied Physics, Год журнала: 2024, Номер 136(6)

Опубликована: Авг. 9, 2024

This study investigates the impact of biaxial strain on monolayer black phosphorus (BP) through first-principles calculations, confirming its stability and subsequently modifying photocatalytic performance. Under strain, BP exhibits a direct bandgap suitable for hydrogen production during water splitting, albeit with limitations due to valence band maximum edge. A distinctive GaN/BP heterojunction is proposed, featuring advantageous edge positions conducive efficient overall splitting. influence type undergoes transition from type-I type-II Z, augmenting separation photoexcited electrons holes markedly enhancing efficiency production. Furthermore, commendable capabilities in absorbing visible light. research provides promising avenue surmount constraints associated photocatalysis, offering valuable insights development materials.

Язык: Английский

Процитировано

1

Screener and Enumerator with Force-Field Optimization (Seffo): Algorithm for Searching Adsorption Sites and Configurations on 2d Materials DOI
Leran Lu, Wei Cao, Romain Botella

и другие.

Опубликована: Янв. 1, 2024

Download This Paper Open PDF in Browser Add to My Library Share: Permalink Using these links will ensure access this page indefinitely Copy URL DOI

Язык: Английский

Процитировано

0

Enhanced photocatalytic hydrogen and oxygen evolution activity by two-dimensional van der Waals AlSb/ZnO heterostructure: A first-principles study DOI

Aroni Ghosh,

Ahmed Zubair

Surfaces and Interfaces, Год журнала: 2024, Номер 55, С. 105397 - 105397

Опубликована: Ноя. 12, 2024

Язык: Английский

Процитировано

0