Citation: Bing-Kai ZHANG, Zeng-Zhu LI, Qiong LI, Zhan LIN, Jing LIU, Feng PAN. Insights into the H₂O/V₂O₅ Interface Structure for Optimizing Water-splitting[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 189-199. doi: 10.14102/j.cnki.0254–5861.2011–2748 shu

Insights into the H₂O/V₂O₅ Interface Structure for Optimizing Water-splitting

Bing-Kai ZHANG ^{a, b} ,
Zeng-Zhu LI ^a ,
Qiong LI ^a ,
Zhan LIN ^a,, ,
Jing LIU ^c,, ,
Feng PAN ^b,,

a.
School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China
b.
School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China
c.
State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China

Corresponding author: Zhan LIN, zhanlin@gdut.edu.cn Jing LIU, liujing@mail.hust.edu.cn Feng PAN, panfeng@pkusz.edu.cn
Received Date: 25 January 2020
Accepted Date: 3 February 2020

Fund Project: startup R&D funding from the One-Hundred Young Talents Program of Guangdong University of Technology 22041331901National Key R&D Program of China 2016YFB0700600Soft Science Research Project of Guangdong Province 2017B030301013Shenzhen Science and Technology Research Grant ZDSYS201707281026184

Figures(10)

The interaction of water (H₂O) with metal oxide surfaces is of fundamental importance to various fields of science, ranging from batteries to catalysis. In particular, vanadium pentoxide (V₂O₅) has been widely used as electrode materials for aqueous-battery and catalysts. Herein, theoretical (density functional theory) study gives atomic-scale insights into water monolayers in V₂O₅ and single-molecule adsorption and dissociation at three low-index surfaces and oxygen-vacancy V₂O₅(001) surface. The H₂O/V₂O₅ interface structure was identified. The results show that H₂O is adsorbed on the stoichiometric V₂O₅(001) surface with physisorption mechanism, and the dissociation hardly occurs. Water adsorbs as an intact monomer with a computed binding energy of 0.75 eV. The formation of ordered water overlayers has been observed on V₂O₅(001) surface, suggesting a locally ordered superstructure of molecular water. The molecular H₂O adsorption on oxygen-vacancy V₂O₅(001) surface is stronger than that on the stoichiometric V₂O₅(001) surface, and H₂O can undergo dissociative chemisorption to form a surface hydroxyl group and a H adatom. V₂O₅ can take the oxygen from H₂O, which is consistent with the experimental results.
- V₂O₅,
- interface structure,
- adsosption,
- dissociation,
- density functional calculations
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Insights into the H₂O/V₂O₅ Interface Structure for Optimizing Water-splitting