Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics
文献类型：期刊论文
| 作者 | Liu, Miao3; Yang, Chuan-Lu1,2; Li, Xiaohu2,4 ; Zhao, Wenkai1; Li, Yongqing3
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| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2024-12-30 |
| 卷号 | 678页码:161057 |
| 关键词 | Impurity vdW heterostructure Proceed spontaneously Photocatalytic overall water splitting Nonadiabatic dynamic |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2024.161057 |
| 产权排序 | 3 |
| 英文摘要 | 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. |
| WOS关键词 | DER-WAALS HETEROSTRUCTURES ; MOLECULAR-DYNAMICS ; PYXAID PROGRAM ; SEMICONDUCTOR ; HYDROGEN |
| 资助项目 | National Natural Science Foundation of China[12374232] |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001304552700001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/6965]  |
| 专题 | 天体化学研究团组 |
| 通讯作者 | Yang, Chuan-Lu; Li, Yongqing |
| 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.Liaoning Univ, Sch Phys, Shenyang 110036, Peoples R China 4.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China |
| 推荐引用方式 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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来源：新疆天文台
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