First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen
文献类型：期刊论文
| 作者 | Wang, Fei1,4; Yang, Chuan-Lu1,3; Li, Xiao-Hu2,3 ; Liu, Yu-Liang1; Zhao, Wen-Kai1
|
| 刊名 | SURFACES AND INTERFACES
 |
| 出版日期 | 2024-08-01 |
| 卷号 | 51页码:104645 |
| 关键词 | Hydrogen evolution reaction Dope Photocatalytic Water splitting Gibbs free energy |
| ISSN号 | 2468-0230 |
| DOI | 10.1016/j.surfin.2024.104645 |
| 产权排序 | 3 |
| 英文摘要 | The (100) surface of SrTiO 3 is inefficient for solar photocatalytic performance because its wide bandgap restricts the response to visible light. The effects of the different surface termination and the doped atoms are investigated to manipulate the solar photocatalytic behavior of the surface. The results reveal that the band edges for the Ti/ O-terminated (100) surface of SrTiO 3 (SS-I) can straddle the redox potentials for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), but this is not true for the Sr/O-terminated one (SS-II). However, we successfully make the band edges of SS-II meet the HER and OER conditions by the doped Te and Po atoms (TeSS-II and Po-SS-II), after trying the doped elements of the IIIA-VIA group. The solar -to -hydrogen efficiency are 14.50 %, 9.89 %, and 12.75 % for SS-I, Te-SS-II, and Po-SS-II, respectively. The Gibbs free energies are calculated for each HER and OER. The result of -0.34 eV for the HER on SS-I indicates that this reaction can spontaneously proceed. Therefore, these surfaces are promisingly used for photocatalytic water splitting. The present findings provide helpful guidance to manipulate the photocatalytic water splitting on the (100) surfaces of SrTiO 3 by choosing the terminal atoms or doped atoms on the surface. |
| WOS关键词 | CHARGE SEPARATION ; PLANE-WAVE ; CONVERSION |
| 资助项目 | National Neutral Science Foundation of China[12374232] |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001259426000001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Neutral Science Foundation of China |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/6816]  |
| 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, Key Lab Radio Astron, Urumqi 830011, Peoples R China 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 4.Qufu Normal Univ, Sch Phys & Phys Engn, Qufu 273165, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Fei,Yang, Chuan-Lu,Li, Xiao-Hu,et al. First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen[J]. SURFACES AND INTERFACES,2024,51:104645. |
| APA | Wang, Fei,Yang, Chuan-Lu,Li, Xiao-Hu,Liu, Yu-Liang,&Zhao, Wen-Kai.(2024).First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen.SURFACES AND INTERFACES,51,104645. |
| MLA | Wang, Fei,et al."First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen".SURFACES AND INTERFACES 51(2024):104645. |
入库方式： OAI收割
来源：新疆天文台
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。