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 

作者机构：College of Materials Science and EngineeringKey Laboratory for Advanced Civil Engineering Materials(Ministry of Education)Tongji University 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2013年第22卷第3期

页      面：493-497页

核心收录：

学科分类：0820[工学-石油与天然气工程] 0808[工学-电气工程] 07[理学] 0817[工学-化学工程与技术] 0807[工学-动力工程及工程热物理] 0827[工学-核科学与技术] 0703[理学-化学] 070301[理学-无机化学] 

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

主　　题：graphene hydroxyl H2 dissociation hydrogen transfer density functional theory 

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.