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| Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures | |
Sun, Hao1; Yang, Chuan-Lu1,2; Li, Xiaohu2,3 ; Liu, Yuliang1; Zhao, Wenkai1
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| 2025-05-23 | |
| Source Publication | PHYSICAL REVIEW APPLIED
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| ISSN | 2331-7019 |
| Volume | 23Issue:5Pages:18 |
| Abstract | To identify optimal catalysts for efficient Z-scheme photocatalytic water splitting for hydrogen production, we explore 69 heterostructures of MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf). After confirming the stability of these fully optimized structures, we identify six heterostructures with solar-to-hydrogen efficiency (eta'STH) ranging from 32.12% to a maximum of 40.63%. Nonadiabatic molecular dynamics simulations reveal that ZnGa2Se4/ZrSe2 and ZnGa2Se4/HfSe2 exhibit slower electron transfer for the hydrogen evolution reaction (HER) and hole transfer for the oxygen evolution reaction (OER), suggesting enhanced stability in their reduction and oxidation processes. Additionally, CdGa2Se4/TiSe2 shows the shortest interlayer electron-hole (e-h) recombination time, indicating superior photocatalytic efficiency. Notably, Gibbs free energy calculations confirm that both HER and OER in CdIn2Se4/TiSe2 and HgGa2Se4/ZrSe2 can proceed spontaneously, highlighting their potential as efficient photocatalysts. The analysis indicates that the identified heterostructures, particularly CdGa2Se4/TiSe2, hold significant promise for Z-scheme water splitting, offering a viable pathway for the development of MA2Z4-based materials in hydrogen production applications. |
| Corresponding Author | Yang, Chuan-Lu(ycl@ldu.edu.cn) |
| DOI | 10.1103/PhysRevApplied.23.054062 |
| Indexed By | SCI ; SCI |
| Language | 英语 |
| WOS Keyword | CARRIER MOBILITY ; OPTICAL-ABSORPTION ; LIGHT-ABSORPTION ; DYNAMICS |
| Funding Project | National Natural Science Foundation of China[12374232] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Applied |
| WOS ID | WOS:001500375600002 |
| Publisher | AMER PHYSICAL SOC |
| Funding Organization | National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7787 |
| 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 | Sun, Hao,Yang, Chuan-Lu,Li, Xiaohu,et al. Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures[J]. PHYSICAL REVIEW APPLIED,2025,23(5):18. |
| APA | Sun, Hao,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,&Zhao, Wenkai.(2025).Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures.PHYSICAL REVIEW APPLIED,23(5),18. |
| MLA | Sun, Hao,et al."Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures".PHYSICAL REVIEW APPLIED 23.5(2025):18. |
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