Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction
文献类型：期刊论文
| 作者 | Wan, Xue-Qing1; Yang, Chuan-Lu1,2; Li, Xiao-Hu2,3 ; Liu, Yu-Liang1; Zhao, Wen-Kai1
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| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
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| 出版日期 | 2024-01-23 |
| 卷号 | 12期号:4页码:2359-2372 |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/d3ta06755f |
| 产权排序 | 2 |
| 英文摘要 | Cascade dual Z-schemes for photocatalytic overall water splitting for hydrogen production are constructed for trilayer Bi/HfSeTe/ZrSe2, Bi/HfSeTe/ZrSe2, and InAs3/HfSeTe/ZrSe2 heterostructures. Electronic properties are studied by first-principles calculations, and the photoexcited carrier pathway is explored by nonadiabatic molecular dynamics simulations. The arrow-up, arrow-down, and cascade arrangement of band alignments for the Bi/HfSeTe/ZrSe2 and InAs3/HfSeTe/ZrSe2 heterostructures are explored, and those for the HfSe2/ZrSe2/HfSe2 and ZrSe2/HfSe2/ZrSe2 sandwich heterostructures are also considered for comparison. The solar-to-hydrogen efficiency of 22.08% for the bilayer HfSeTe/ZrSe2 heterostructure can be raised to 40.52%, 39.47%, and 41.04% by the cascade dual Z-schemes with Bi/HfSeTe/ZrSe2, Bi/HfSeTe/ZrSe2, and InAs3/HfSeTe/ZrSe2. They can further be boosted to 41.53%, 41.12%, and 43.57% under 1%, 1%, and -2% biaxial strains, respectively. The nonadiabatic molecular dynamics simulations reveal that the activity of the photogenerated carriers can be well protected. Moreover, the Gibbs free energy changes demonstrated that the hydrogen and oxygen evolution reactions driven by Bi/HfSeTe/ZrSe2 can spontaneously proceed. Therefore, the cascade dual Z-scheme provides an effective way to develop highly efficient photocatalysts for hydrogen generation from overall water splitting. Electronic properties and diabatic molecular dynamics simulations reveal that the maximum solar-to-hydrogen efficiency of photocatalytic cascade dual Z-schemes with Bi(InAs3)/HfSeTe/ZrSe2 heterostructures can reach 41.04%. |
| WOS关键词 | ULTRAFAST CHARGE-TRANSFER ; WAALS HETEROSTRUCTURES ; CARRIER DYNAMICS ; WATER ; PHOTOCATALYST ; INSIGHTS ; RECOMBINATION ; SEPARATION |
| 资助项目 | National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[2023] ; National Natural Science Foundation of China |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001135725200001 |
| 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/45760611-7/5724]  |
| 专题 | 天体化学研究团组 |
| 通讯作者 | Yang, Chuan-Lu |
| 作者单位 | 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 |
| 推荐引用方式 GB/T 7714 | Wan, Xue-Qing,Yang, Chuan-Lu,Li, Xiao-Hu,et al. Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction[J]. JOURNAL OF MATERIALS CHEMISTRY A,2024,12(4):2359-2372. |
| APA | Wan, Xue-Qing,Yang, Chuan-Lu,Li, Xiao-Hu,Liu, Yu-Liang,&Zhao, Wen-Kai.(2024).Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction.JOURNAL OF MATERIALS CHEMISTRY A,12(4),2359-2372. |
| MLA | Wan, Xue-Qing,et al."Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction".JOURNAL OF MATERIALS CHEMISTRY A 12.4(2024):2359-2372. |
入库方式： OAI收割
来源：新疆天文台
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