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| Novel X@g-C3N4/GaP3 (X = S, Se) heterostructures for photocatalytic overall water splitting with Z-scheme | |
Shi, Wen-Jie1; Yang, Chuan-Lu1,2; Li, Xiaohu2,3 ; Liu, Yuliang1; Zhao, Wenkai1
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| 2025-03-15 | |
| Source Publication | APPLIED SURFACE SCIENCE
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| ISSN | 0169-4332 |
| Volume | 685Pages:162045 |
| Contribution Rank | 2 |
| Abstract | S or Se atoms are doped into the g-C3N4/GaP3 heterostructure to promote the solar-to-hydrogen (STH) efficiency. The fully optimized geometrical structures demonstrate the doped S and Se atoms are possibly located at either out-plane or in-plane sites on the g-C3N4 monolayer of the heterostructure. The electronic properties reveal that the photocatalytic Z-schemes with a maximum STH efficiency of 27.53 % or 24.77 % can be achieved for the outplane S or Se-doped g-C3N4/GaP3 heterostructure, respectively. The migration and recombination of the photogenerated carriers are explored using non-adiabatic molecular dynamics simulation. The outputs demonstrate that the electron/hole lifetimes in photocatalytic hydrogen/oxygen evolution reactions are similar, indicating that the activities of the photogenerated carriers are effectively protected. However, the electron-hole recombination of the Se@g-C3N4/GaP3 heterostructure is faster, implying that the photocatalytic Z-scheme is more efficient. Gibbs free energies show that the Se@g-C3N4/GaP3 heterostructure can drive the hydrogen evolution reactions to proceed spontaneously. These facts indicate that the S@g-C3N4/GaP3 and Se@g-C3N4/GaP3 heterostructures are competitive candidates for overall water splitting with photocatalytic Z-schemes for hydrogen production. |
| Keyword | Z -scheme Doped heterostructure Non-adiabatic Water splitting Photocatalytic |
| DOI | 10.1016/j.apsusc.2024.162045 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | ENHANCED VISIBLE-LIGHT ; CARBON NITRIDE NANOSHEETS ; DOPED G-C3N4 NANOSHEETS ; H-2 EVOLUTION ; POROUS G-C3N4 ; HYDROGEN ; PHOSPHORUS ; HETEROJUNCTION ; PERFORMANCE ; MONOLAYER |
| Funding Project | National Natural Science Foundation of China[12374232] |
| WOS Research Area | Chemistry ; Materials Science ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:001389574500001 |
| Publisher | ELSEVIER |
| Funding Organization | National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7356 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Yang, Chuan-Lu |
| Affiliation | 1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 3.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation GB/T 7714 | Shi, Wen-Jie,Yang, Chuan-Lu,Li, Xiaohu,et al. Novel X@g-C3N4/GaP3 (X = S, Se) heterostructures for photocatalytic overall water splitting with Z-scheme[J]. APPLIED SURFACE SCIENCE,2025,685:162045. |
| APA | Shi, Wen-Jie,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,&Zhao, Wenkai.(2025).Novel X@g-C3N4/GaP3 (X = S, Se) heterostructures for photocatalytic overall water splitting with Z-scheme.APPLIED SURFACE SCIENCE,685,162045. |
| MLA | Shi, Wen-Jie,et al."Novel X@g-C3N4/GaP3 (X = S, Se) heterostructures for photocatalytic overall water splitting with Z-scheme".APPLIED SURFACE SCIENCE 685(2025):162045. |
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| Shi-2025-Novel X@g-C（4617KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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