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| Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy | |
| Li, YD; Gao, Y; gaoyi@sinap.ac.cn | |
| 2014 | |
| Source Publication | PHYSICAL REVIEW LETTERS
 |
| ISSN | 0031-9007 |
| Volume | 112Issue:20 |
| Abstract | The interaction between water and the TiO2 anatase (101) surface with a subsurface V-O is studied using first-principles calculations. Upon water adsorption, the relative stability of the subsurface and surface V-O reverses. The surface V-O becomes energetically more stable than its subsurface counterpart, which induces V-O to migrate from the subsurface to the surface with a very low energy barrier. Then the adsorbed water molecule can easily dissociate through a barrierless pathway facilitated by surface V-O. This reaction pathway has a similar energy barrier with another pathway under which water dissociates with the presence of subsurface V-O followed by V-O migration from the subsurface layer to the surface layer, indicating that subsurface V-O can facilitate water dissociation directly, or, via surface V-O indirectly. This novel interplay between the adsorbate and substrate defects may provide a new way to explain the origin of the activity of anatase (101) in photocatalysis in aqueous surroundings. |
| Keyword | Total-energy Calculations Augmented-wave Method Basis-set Tio2(101) Dissociation Reactivity Efficiency Defects |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000339554800010 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/14202 |
| Collection | 中科院上海应用物理研究所2011-2019年 |
| Corresponding Author | gaoyi@sinap.ac.cn |
| Recommended Citation GB/T 7714 | Li, YD,Gao, Y,gaoyi@sinap.ac.cn. Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy[J]. PHYSICAL REVIEW LETTERS,2014,112(20). |
| APA | Li, YD,Gao, Y,&gaoyi@sinap.ac.cn.(2014).Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy.PHYSICAL REVIEW LETTERS,112(20). |
| MLA | Li, YD,et al."Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy".PHYSICAL REVIEW LETTERS 112.20(2014). |
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| Interplay between Wa（1054KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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