The structural and electronic properties of Li-doped fluorinated graphene and its application to hydrogen storage

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• 作者：Yue Li^a ; Gaofeng Zhao^a ; ^{zgf@henu.edu.cn} ; Chunsheng Liu^b ; ^c ; Yinliang Wang^a ; Jianmin Sun^a ; Yuzong Gu^d ; Yuanxu Wang^a ; Zhi Zeng^b ; ^c
• 关键词：Hydrogen storage ; Density functional theory ; Li-doped fluorinated graphene ; Formation energy
• 刊名：International Journal of Hydrogen Energy
• 出版年：2012
• 期刊代码：42_03603199
• 类别：ch
• 出版时间：April, 2012
• 卷：37
• 期：7
• 页码：5754-5761
• 文件大小：877 K

摘要

By using first-principles density functional theory, a theoretical investigation of Li-doped fluorinated graphene and its application as a hydrogen storage media is performed. It is found that a mixture between sp³ and a higher degree of sp² of the carbon orbitals after doping with Li would restore the distorted fluorinated graphene, and a fluorinated graphene layer with Li adsorbed on single or double-sides could store hydrogen up to 9 or 16.2聽wt%. Regarding the H₂ adsorption mechanism, it has been demonstrated that the enhanced electrostatic field around the Li atom originates from the increased charge transfer from Li to graphene and F atoms with more electronegativity. Hybridization interaction between Li and graphene is also responsible for the adsorption of H₂ molecules.