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| Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction | |
Wan, Xue-Qing1; Yang, Chuan-Lu1,2; Li, Xiao-Hu2,3 ; Liu, Yu-Liang1; Zhao, Wen-Kai1
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| 2024-01-23 | |
| Source Publication | JOURNAL OF MATERIALS CHEMISTRY A
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| ISSN | 2050-7488 |
| Volume | 12Issue:4Pages:2359-2372 |
| Contribution Rank | 2 |
| Abstract | 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%. |
| DOI | 10.1039/d3ta06755f |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | ULTRAFAST CHARGE-TRANSFER ; WAALS HETEROSTRUCTURES ; CARRIER DYNAMICS ; WATER ; PHOTOCATALYST ; INSIGHTS ; RECOMBINATION ; SEPARATION |
| Funding Project | National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[2023] ; National Natural Science Foundation of China |
| WOS Research Area | Chemistry ; Energy & Fuels ; Materials Science |
| WOS Subject | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
| WOS ID | WOS:001135725200001 |
| Publisher | ROYAL SOC CHEMISTRY |
| Funding Organization | National Natural Science Foundation of China ; National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/5725 |
| 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 | 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. |
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| Wan-2024-Two-dimensi（3950KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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