Enhanced Z-scheme photocatalytic water splitting in g-C3N4 monolayers via out-of-plane doping and heterostructure design
文献类型：期刊论文
| 作者 | Shi, Wen-Jie3; Yang, Chuan-Lu1,3; Li, Xiaohu1,4,5; Liu, Yuliang3; Zhao, Wenkai3; Gao, Feng2 |
| 刊名 | PHYSICAL REVIEW APPLIED
 |
| 出版日期 | 2025-11-24 |
| 卷号 | 24期号:5页码:054073 |
| ISSN号 | 2331-7019 |
| DOI | 10.1103/pwv5-wd1g |
| 产权排序 | 3 |
| 英文摘要 | We present a theoretical investigation of van der Waals heterostructures composed of out-of-plane doped X @g-C3N4 monolayers (X = S, Se) coupled with WTe2, TcTe2, AlP3, or InP3 for efficient overall water splitting via a direct Z-scheme mechanism. First-principles calculations reveal that WTe2/X @g-C3N4 and TcTe2/X @g-C3N4 exhibit high solar-to-hydrogen (STH) efficiencies, reaching up to 25.88%. However, thermodynamic analysis indicates that both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) remain energetically unfavorable. In contrast, AlP3/X @g-C3N4 and InP3/X @g-C3N4 heterostructures demonstrate more balanced photocatalytic behavior, achieving STH efficiencies of up to 31.95%, while the HER can be driven spontaneously. Moreover, cocatalysts are necessary for driving the OER, needing external energies of 0.94 and 1.79 eV for InP3/X @g-C3N4 heterostructures. Furthermore, nonadiabatic molecular dynamics simulations reveal rapid interfacial electron-hole recombination in the TcTe2/X @g-C3N4 heterostructure, suggesting enhanced charge separation and transport pathways in the Z-scheme configuration. This study highlights the potential of heterostructure engineering combined with out-of-plane doping as a versatile strategy to optimize g-C3N4-based photocatalysts, and identifies InP3/X @g-C3N4 as promising candidates for high-efficiency solar-driven water splitting. |
| WOS关键词 | ELECTRONIC-PROPERTIES ; OPTICAL-PROPERTIES ; CRYSTAL-STRUCTURE ; 1ST PRINCIPLES ; HYDROGEN ; DICHALCOGENIDES ; TECHNETIUM ; SUPERCONDUCTIVITY ; REDUCTION ; GRAPHENE |
| 资助项目 | National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[12473025] ; Xinjiang Tianchi Talent Program |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001633482900004 |
| 出版者 | AMER PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Xinjiang Tianchi Talent Program |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/8404]  |
| 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, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 2.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA 3.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 4.Xinjiang Astron Observ, Xinjiang Key Lab Radio Astrophys, Urumqi 830011, Xinjiang, Peoples R China 5.Chinese Acad Sci, Key Lab Radio Astron & Technol, Beijing 100101, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi, Wen-Jie,Yang, Chuan-Lu,Li, Xiaohu,et al. Enhanced Z-scheme photocatalytic water splitting in g-C3N4 monolayers via out-of-plane doping and heterostructure design[J]. PHYSICAL REVIEW APPLIED,2025,24(5):054073. |
| APA | Shi, Wen-Jie,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,Zhao, Wenkai,&Gao, Feng.(2025).Enhanced Z-scheme photocatalytic water splitting in g-C3N4 monolayers via out-of-plane doping and heterostructure design.PHYSICAL REVIEW APPLIED,24(5),054073. |
| MLA | Shi, Wen-Jie,et al."Enhanced Z-scheme photocatalytic water splitting in g-C3N4 monolayers via out-of-plane doping and heterostructure design".PHYSICAL REVIEW APPLIED 24.5(2025):054073. |
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来源：新疆天文台
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