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

作　　者：ZHANG Bing-Kai LI Zeng-Zhu LI Qiong LIN Zhan LIU Jing PAN Feng 

机构地区：[1]School of Chemical Engineering and Light Industry,Guangdong University of Technology,Guangzhou 510006,China [2]School of Advanced Materials,Peking University,Shenzhen Graduate School,Shenzhen 518055,China [3]State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology,Wuhan 430074,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第2期189-199,183,共12页结构化学（英文）

基　　金：financially supported by startup R&D funding from the One-Hundred Young Talents Program of Guangdong University of Technology(No.22041331901);National Key R&D Program of China(2016YFB0700600);Soft Science Research Project of Guangdong Province(No.2017B030301013);Shenzhen Science and Technology Research Grant(ZDSYS201707281026184)。

摘　　要：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.

关 键 词：V2O5 interface structure adsosption DISSOCIATION density functional CALCULATIONS 

分 类 号：O614.511[理学—无机化学] O641.3[理学—化学]