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| First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen | |
Wang, Fei1,2; Yang, Chuan-Lu1,3; Li, Xiao-Hu3,4 ; Liu, Yu-Liang1; Zhao, Wen-Kai1
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| 2024-08-01 | |
| Source Publication | SURFACES AND INTERFACES
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| ISSN | 2468-0230 |
| Volume | 51Pages:104645 |
| Contribution Rank | 3 |
| Abstract | 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. |
| Keyword | Hydrogen evolution reaction Dope Photocatalytic Water splitting Gibbs free energy |
| DOI | 10.1016/j.surfin.2024.104645 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CHARGE SEPARATION ; PLANE-WAVE ; CONVERSION |
| Funding Project | National Neutral 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:001259426000001 |
| Publisher | ELSEVIER |
| Funding Organization | National Neutral Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/6817 |
| 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.Qufu Normal Univ, Sch Phys & Phys Engn, Qufu 273165, 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 | 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. |
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| Wang-2024-First-prin（4719KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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