CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy
Li, YD; Gao, Y; gaoyi@sinap.ac.cn
2014
Source PublicationPHYSICAL REVIEW LETTERS
ISSN0031-9007
Volume112Issue:20
AbstractThe 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.
KeywordTotal-energy Calculations Augmented-wave Method Basis-set Tio2(101) Dissociation Reactivity Efficiency Defects
Indexed BySCI
Language英语
WOS IDWOS:000339554800010
Citation statistics
Cited Times:52[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14202
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorgaoyi@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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