Effects of hydroxyl group on H_2 dissociation on graphene:A density functional theory study  

作　　者：Ning Wang Likun Wang Qinggang Tan Yun-Xiang Pan 

机构地区：[1]College of Materials Science and Engineering,Key Laboratory for Advanced Civil Engineering Materials(Ministry of Education),Tongji University

出　　处：《Journal of Energy Chemistry》2013年第3期493-497,共5页能源化学（英文版）

基　　金：supported by the National High Technology Research and Development Program of China 863(2012AA022606)

摘　　要：Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H2 dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H2 dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H2 dissociation on the hydroxyl-modified graphene.Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H2 dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H2 dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H2 dissociation on the hydroxyl-modified graphene.

关 键 词：GRAPHENE HYDROXYL H2 dissociation hydrogen transfer density functional theory 

分 类 号：O613.71[理学—无机化学]