Structure-performance driven discovery of efficient Bi2S3 monolayer photocatalysts for solar water splitting
文献类型：期刊论文
| 作者 | Zhan, Li-Bo2,3; Yang, Chuan-Lu3,4; Li, Xiaohu4,5; Liu, Yuliang3; Zhao, Wenkai3; Gao, Feng1 |
| 刊名 | FUEL
 |
| 出版日期 | 2026-02-15 |
| 卷号 | 406页码:11 |
| 关键词 | Allotrope Photocatalytic Overall water splitting Nonadiabatic Transition state |
| ISSN号 | 0016-2361 |
| DOI | 10.1016/j.fuel.2025.137095 |
| 通讯作者 | Zhan, Li-Bo(zhanlibo@bzmc.edu.cn) ; Yang, Chuan-Lu(ycl@ldu.edu.cn) |
| 英文摘要 | Developing efficient and stable photocatalysts is critical for solar-driven hydrogen production. However, the structural diversity of metal sulfide systems poses challenges for rational material design. Here, we perform highthroughput first-principles screening of 1038 Bi2S3 monolayer allotropes to identify promising candidates for overall water splitting. Sixteen structures are dynamically stable, and seven exhibit appropriate band edge positions and overpotentials. Notably, six candidates achieve solar-to-hydrogen efficiencies exceeding 10 %, with Bi2S3-IV reaching 20.77 %. Ab initio molecular dynamics simulations confirm their thermodynamic stability, while Gibbs free energy analyses reveal favorable hydrogen and oxygen evolution reaction pathways. A feasible structural transformation from Bi2S3-I to Bi2S3-IV is identified via nudged elastic band calculations. Additionally, nanosecond-scale carrier lifetimes and low exciton binding energies suggest excellent charge separation and transport. The outstanding performance originates from unique structural motifs that induce internal electric fields and enhance light absorption. This work provides a robust structure-guided design framework for discovering efficient two-dimensional photocatalysts for solar fuel generation. |
| WOS关键词 | DYNAMICS ; HETEROSTRUCTURES |
| 资助项目 | Shandong Provincial Natural Science Foundation[ZR2023MA084] ; National Natural Science Foundation of China[12374232] |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001597926000007 |
| 出版者 | ELSEVIER SCI LTD |
| 资助机构 | Shandong Provincial Natural Science Foundation ; National Natural Science Foundation of China |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/8274]  |
| 专题 | 天体化学研究团组 |
| 通讯作者 | Zhan, Li-Bo; Yang, Chuan-Lu |
| 作者单位 | 1.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA 2.Binzhou Med Univ, Basic Med Coll, Yantai 264003, Peoples R China 3.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 4.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 5.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhan, Li-Bo,Yang, Chuan-Lu,Li, Xiaohu,et al. Structure-performance driven discovery of efficient Bi2S3 monolayer photocatalysts for solar water splitting[J]. FUEL,2026,406:11. |
| APA | Zhan, Li-Bo,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,Zhao, Wenkai,&Gao, Feng.(2026).Structure-performance driven discovery of efficient Bi2S3 monolayer photocatalysts for solar water splitting.FUEL,406,11. |
| MLA | Zhan, Li-Bo,et al."Structure-performance driven discovery of efficient Bi2S3 monolayer photocatalysts for solar water splitting".FUEL 406(2026):11. |
入库方式： OAI收割
来源：新疆天文台
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