Enhanced water splitting for hydrogen production via Z-scheme heterostructures of Mo@CTF-0, HfS2, and HfSSe monolayers
文献类型：期刊论文
| 作者 | Sun, Qing-Guo2; Yang, Chuan-Lu1,2; Li, Xiaohu1,4; Liu, Yuliang2; Zhao, Wenkai2; Gao, Feng3 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY C
 |
| 出版日期 | 2025-07-04 |
| 页码 | 11 |
| ISSN号 | 2050-7526 |
| DOI | 10.1039/d5tc02212f |
| 产权排序 | 2 |
| 英文摘要 | Two-dimensional (2D) covalent organic frameworks (CTFs) show great potential for the photocatalytic hydrogen evolution reaction (HER), but their broad band gaps often hinder their solar-to-hydrogen (STH) efficiency. In this work, we overcame this limitation by doping transition metal atoms into a 2D CTF-0 monolayer, narrowing its band gap to an optimal value of 1.60 eV (considering Mo@CTF-0). Leveraging this tuned foundation, we designed innovative heterostructures-Mo@CTF-0/HfS2, Mo@CTF-0/alpha-HfSSe, and Mo@CTF-0/beta-HfSSe-to boost their STH performance. Through detailed analysis of their electronic structure, optical properties, and thermodynamic stability, we demonstrated their suitability for Z-scheme water splitting. Non-adiabatic molecular dynamics simulations further revealed the dynamics of charge transfer and interlayer recombination, shedding light on their photocatalytic efficiency. Remarkably, these systems achieved a maximum STH efficiency of 20.36%. Gibbs free energy analysis confirmed that the HER and oxygen evolution reaction proceeded spontaneously across a practical pH range. Among the candidates, the Mo@CTF-0/alpha-HfSSe heterostructure stood out, offering superior protection for photogenerated carriers and positioning itself as a top contender for next-generation photocatalytic hydrogen production. |
| WOS关键词 | DER-WAALS HETEROSTRUCTURES ; DENSITY ; ENERGY ; SE |
| 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 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001531841200001 |
| 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/45760611-7/7956]  |
| 专题 | 天体化学研究团组 |
| 通讯作者 | Yang, Chuan-Lu |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China 2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 3.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA 4.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Qing-Guo,Yang, Chuan-Lu,Li, Xiaohu,et al. Enhanced water splitting for hydrogen production via Z-scheme heterostructures of Mo@CTF-0, HfS2, and HfSSe monolayers[J]. JOURNAL OF MATERIALS CHEMISTRY C,2025:11. |
| APA | Sun, Qing-Guo,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,Zhao, Wenkai,&Gao, Feng.(2025).Enhanced water splitting for hydrogen production via Z-scheme heterostructures of Mo@CTF-0, HfS2, and HfSSe monolayers.JOURNAL OF MATERIALS CHEMISTRY C,11. |
| MLA | Sun, Qing-Guo,et al."Enhanced water splitting for hydrogen production via Z-scheme heterostructures of Mo@CTF-0, HfS2, and HfSSe monolayers".JOURNAL OF MATERIALS CHEMISTRY C (2025):11. |
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来源：新疆天文台
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