Hydrogen generation from direct Z-scheme for photocatalytic overall water splitting with the SiSe/SnSe2 and SiSe/SnSSe heterostructures
文献类型：期刊论文
| 作者 | Wang, Fei3; Yang, Chuan-Lu1,4; Li, Xiao-Hu1,2 ; Liu, Yu-Liang4; Zhao, Wen-Kai4
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| 刊名 | JOURNAL OF CATALYSIS
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| 出版日期 | 2024-04-01 |
| 卷号 | 432页码:115429 |
| 关键词 | Solar-to-hydrogen Direct Z-scheme Hydrogen evolution reaction Photocatalytic Gibbs free energy Nonadiabatic molecular dynamics simulation |
| ISSN号 | 0021-9517 |
| DOI | 10.1016/j.jcat.2024.115429 |
| 产权排序 | 3 |
| 英文摘要 | The direct Z-schemes of the photocatalytic overall water splitting with the SiSe/SnSe2, SiSe/SnSSe-I, and SiSe/SnSSe-II heterostructures are constructed based on the density functional theory calculations and nonadiabatic molecular dynamics (NAMD) simulations. The maximum solar-to-hydrogen efficiency (eta(STH)') reaches 19.18% and can be promoted to 28.71% under tensile biaxial strains. NAMD simulations indicate the transfer of the electron for hydrogen evolution reaction (HER) and hole for oxygen evolution reaction (OER) for SiSe/SnSe2 are apparently slower than those for the other two heterostructures, implicating the reduction and oxidation activities of this heterostructure are well-protected. Moreover, the shortest electron-hole recombination time is attributed to SiSe/SnSSe-I, indicating that it holds the best photocatalytic performance. Remarkably, the Gibbs free energies indicate that HER and OER with SiSe/SnSSe-I can spontaneously proceed, while OERs can but HERs cannot spontaneously proceed with the other two heterostructures. Therefore, the new found heterostructures, especially SiSe/SnSSe-I, are promising candidates in photocatalytic overall water splitting. |
| WOS关键词 | DER-WAALS HETEROSTRUCTURES ; CHARGE SEPARATION ; CARRIER DYNAMICS ; DRIVEN ; HETEROJUNCTION ; INSIGHTS |
| 资助项目 | Xinjiang Tianchi Talent Program[2023] |
| WOS研究方向 | Chemistry ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001221133700001 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 资助机构 | Xinjiang Tianchi Talent Program |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/6729]  |
| 专题 | 研究单元未命名 |
| 通讯作者 | Yang, Chuan-Lu |
| 作者单位 | 1.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 2.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China 3.Qufu Normal Univ, Sch Phys & Phys Engn, Qufu 273165, Peoples R China 4.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Fei,Yang, Chuan-Lu,Li, Xiao-Hu,et al. Hydrogen generation from direct Z-scheme for photocatalytic overall water splitting with the SiSe/SnSe2 and SiSe/SnSSe heterostructures[J]. JOURNAL OF CATALYSIS,2024,432:115429. |
| APA | Wang, Fei,Yang, Chuan-Lu,Li, Xiao-Hu,Liu, Yu-Liang,&Zhao, Wen-Kai.(2024).Hydrogen generation from direct Z-scheme for photocatalytic overall water splitting with the SiSe/SnSe2 and SiSe/SnSSe heterostructures.JOURNAL OF CATALYSIS,432,115429. |
| MLA | Wang, Fei,et al."Hydrogen generation from direct Z-scheme for photocatalytic overall water splitting with the SiSe/SnSe2 and SiSe/SnSSe heterostructures".JOURNAL OF CATALYSIS 432(2024):115429. |
入库方式： OAI收割
来源：新疆天文台
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