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| Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics | |
Liu, Miao1; Yang, Chuan-Lu2,3; Li, Xiaohu3,4 ; Zhao, Wenkai2; Li, Yongqing1
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| 2024-12-30 | |
| Source Publication | APPLIED SURFACE SCIENCE
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| ISSN | 0169-4332 |
| Volume | 678Pages:161057 |
| Contribution Rank | 3 |
| Abstract | Numerous photocatalytic hydrogen and oxygen evolution reactions (HER and OER) with heterostructures are reported but have no practicality because the less sophisticated heterostructures have no enough driving force to overcome the Gibbs free energy necessary for the spontaneous proceed of these reactions. Here, we demonstrate that these reactions with the Sc2CCl2/SiSe heterostructure can be manipulated to spontaneously proceed by S atom impurity. Based on the electronic properties by the first-principles calculations, the direct Z-scheme of the photocatalytic HER and OER with the Sc2CCl2/SiSe and S-doped Sc2CCl2/SiSe heterostructures are constructed. The calculated Gibbs free energies confirm that OER cannot spontaneously proceed with Sc2CCl2/SiSe heterostructure but can proceed with the S-doped Sc2CCl2/SiSe heterostructures, and HER can spontaneously proceed with all heterostructures. The maximum solar-to-hydrogen efficiencies of the latter can reach 11.48 %, indicating that the photocatalytic performance is maintained. Moreover, the nonadiabatic molecular dynamics results reveal the prolonged lifetimes of the photogenerated carriers, indicating the redox ability is well protected. Therefore, the S atom impurity enables the Sc2CCl2/SiSe heterostructure to be a promising candidate for developing catalysts for photocatalytic overall water splitting. |
| Keyword | Impurity vdW heterostructure Proceed spontaneously Photocatalytic overall water splitting Nonadiabatic dynamic |
| DOI | 10.1016/j.apsusc.2024.161057 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | DER-WAALS HETEROSTRUCTURES ; MOLECULAR-DYNAMICS ; PYXAID PROGRAM ; SEMICONDUCTOR ; HYDROGEN |
| 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:001304552700001 |
| 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/45760611-7/6966 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Yang, Chuan-Lu; Li, Yongqing |
| Affiliation | 1.Liaoning Univ, Sch Phys, Shenyang 110036, Peoples R China 2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 4.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 | Liu, Miao,Yang, Chuan-Lu,Li, Xiaohu,et al. Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics[J]. APPLIED SURFACE SCIENCE,2024,678:161057. |
| APA | Liu, Miao,Yang, Chuan-Lu,Li, Xiaohu,Zhao, Wenkai,&Li, Yongqing.(2024).Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics.APPLIED SURFACE SCIENCE,678,161057. |
| MLA | Liu, Miao,et al."Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics".APPLIED SURFACE SCIENCE 678(2024):161057. |
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| Liu-2024-Manipulate （10103KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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