Tunable Z-scheme photocatalytic activity in Sc2CBrX/MoTe2 (X = Br, Cl) heterostructures: a combined electronic and non-adiabatic dynamics study
文献类型：期刊论文
| 作者 | Cheng, Yuan-Yuan2; Li, Xiao-Ting1; Yang, Chuan-Lu2,3; Li, Xiaohu3,4; Zhao, Wenkai2; Liu, Yuliang2; Gao, Feng5,6 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2025-09-24 |
| 卷号 | 13期号:43页码:37385-37395 |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/d5ta05410a |
| 产权排序 | 3 |
| 英文摘要 | Z-Scheme photocatalytic heterostructures are investigated based on four configurations derived from Sc2CBr2/MoTe2 and Sc2CClBr/MoTe2 systems. In the Sc2CBr2/MoTe2 structures, relative interlayer sliding is introduced, while in the Sc2CClBr/MoTe2 counterparts, inversion of the monolayer is applied. All configurations are screened for geometric compatibility, and their thermodynamic stability is confirmed. For each structure, the band alignment and the direction of the built-in electric field are found to satisfy the criteria of Z-scheme water splitting. Strain effects are observed to be more pronounced in Sc2CBr2/MoTe2 than in Sc2CClBr/MoTe2. The solar-to-hydrogen (STH) efficiency for the two considered configurations of Sc2CBr2/MoTe2 becomes smaller with compressive strain but larger with tensile strain, reaching 25.42% and 25.71% at 4% tensile strain, respectively. In the hydrogen evolution reaction, the Gibbs free energies range from 1.27 to 1.47 eV, while those for the rate-limiting steps of the oxygen evolution reaction lie between 2.83 and 3.38 eV across the four configurations. These energy barriers are considered achievable under the additional applied voltage conditions, suggesting thermodynamic feasibility. In non-adiabatic molecular dynamics simulations, the MoTe2/Sc2CBr2 heterostructure demonstrates a combination of faster electron-hole recombination and prolonged carrier lifetimes, a feature favorable for Z-scheme charge transfer, demonstrating strong potential for high-performance photocatalytic water splitting. |
| WOS关键词 | RENEWABLE ENERGY ; WATER ; HETEROJUNCTION ; EVOLUTION ; SEPARATION ; DESIGN |
| 资助项目 | National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[12473025] ; National Natural Science Foundation of China[2023] ; National Natural Science Foundation of China |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001588194100001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/8217]  |
| 专题 | 研究单元未命名 |
| 通讯作者 | Yang, Chuan-Lu |
| 作者单位 | 1.Yantai Inst Sci & Technol, Dept Basisc Sci, Yantai 265600, Peoples R China 2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 4.Xinjiang Key Lab Radio Astrophys, Urumqi 830011, Xinjiang, Peoples R China 5.Southern Univ, Dept Phys, Baton Rouge, LA 70813 USA 6.A&M Coll, Baton Rouge, LA 70813 USA |
| 推荐引用方式 GB/T 7714 | Cheng, Yuan-Yuan,Li, Xiao-Ting,Yang, Chuan-Lu,et al. Tunable Z-scheme photocatalytic activity in Sc2CBrX/MoTe2 (X = Br, Cl) heterostructures: a combined electronic and non-adiabatic dynamics study[J]. JOURNAL OF MATERIALS CHEMISTRY A,2025,13(43):37385-37395. |
| APA | Cheng, Yuan-Yuan.,Li, Xiao-Ting.,Yang, Chuan-Lu.,Li, Xiaohu.,Zhao, Wenkai.,...&Gao, Feng.(2025).Tunable Z-scheme photocatalytic activity in Sc2CBrX/MoTe2 (X = Br, Cl) heterostructures: a combined electronic and non-adiabatic dynamics study.JOURNAL OF MATERIALS CHEMISTRY A,13(43),37385-37395. |
| MLA | Cheng, Yuan-Yuan,et al."Tunable Z-scheme photocatalytic activity in Sc2CBrX/MoTe2 (X = Br, Cl) heterostructures: a combined electronic and non-adiabatic dynamics study".JOURNAL OF MATERIALS CHEMISTRY A 13.43(2025):37385-37395. |
入库方式： OAI收割
来源：新疆天文台
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。