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  5. Enhanced hydrogen sorption on Li-doped defective grapheneA DFT study

Enhanced hydrogen sorption on Li-doped defective grapheneA DFT study

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：wh820228
【摘 要】
：
　　The characteristics of hydrogen adsorption on Li-doped defective graphene systems were investigated using density functional theory(DFT)calculations.Four ty
【作 者】
：
Yanan Zhou Wei Chu Fangli Jing Jian Zheng Wenjing Sun Ying Xue 
【机 构】
：
SchoolofChemicalEngineering,SichuanUniversity,Chengdu610065,Sichuan,China
【出 处】
：
2016年理论与高性能计算化学国际会议(International Conference on Theoretical
【发表日期】
：
2016年1期
【关键词】
：
Hydrogen sorption and storage Defective graphene Lithium-doped Binding Energy Ad 
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　　The characteristics of hydrogen adsorption on Li-doped defective graphene systems were investigated using density functional theory(DFT)calculations.Four types of defective structures were selected.Li atoms were well dispersed on the defective graphene without clustering,evidenced by the binding energy value between Li and defective graphene than that of Li-Lix.
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