Hydrogen Storage Capacity Study of a Li+Graphene Composite System with Different Charge States

作     者：SUI Peng-Fei ZHAO Yin-Chang DAI Zhen-Hong WANG Wei-Tian 隋鹏飞;赵银昌;戴振宏;王伟田

作者机构：Computational Physics LaboratoryInstitute of Opto-electronic Information TechnologyYantai UniversityYantai 264005 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2013年第30卷第10期

页      面：167-170页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Supported by the New Century Excellent Talents in University in Ministry of Education of China(NCET-09-0867) the Shandong Natural Science Foundation for Distinguished Young Scientists(No 2008JQ2) 

主　　题：system adsorption utilizing 

摘      要：Based on first-principles plane-wave calculations,we firstly reconfirm that the Li+graphene complex can be taken as a hydrogen storage medium with capacity of 12.8wt%.Then metal adsorption properties of this Li+graphene system with different charge states are ***,the hydrogen storage ability of the charging system is *** calculations show that adding positive charge on a Li+graphene composite results in a conspicuous reduction of Li2𝑡and Li2𝑞orbital occupation with respect to the C2𝑞*** a result,a stronger bonding between Li and graphene is formed,and a special double-layer hydrogen adsorption structure has been *** to the neutral system,utilizing the positive charged Li+graphene to store hydrogen molecules can solve the issue of clustering of metal atoms after releasing hydrogen,and can improve hydrogen storage capacity up to a gravimetric density of 20.4wt%,correspondingly one adsorbed Li atom can effectively absorb up to seven H 2 molecules.