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引用本文格式: HuMingMing,ZhaoGaoFeng. The hydrogen storage properties of lithium decorated point defect in graphene: a theoretical study [J]. J. At. Mol. Phys., 2019, 36: 443 (in Chinese) [胡明明,赵高峰. 锂改性点缺陷石墨烯储氢性能的第一性原理研究 [J]. 原子与分子物理学报, 2019, 36: 443]
 
锂改性点缺陷石墨烯储氢性能的第一性原理研究
The hydrogen storage properties of lithium decorated point defect in graphene: a theoretical study
摘要点击 21  全文点击 7  投稿时间:2018-05-13  修订日期:2018-06-11
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DOI编号   
中文关键词   第一性原理  缺陷石墨烯  锂掺杂  电子性质  储氢
英文关键词   Frist principle  Defective graphene  Lithium adsorption  electronic properties, hydrogen storage
基金项目   省市自然科学基金
作者单位E-mail
胡明明 河南大学 1052888360@qq.com 
赵高峰 河南大学 10110094@vip.henu.edu.cn 
中文摘要
    本研究采用基于密度泛函理论的第一性原理方法计算得到了两种石墨烯点缺陷处原子的分波态密度,能带结构和差分电荷密度等,研究了锂掺杂对两种本征石墨烯缺陷C-Bridge和C7557电子结构的改性,以及对其储氢能力的影响。结果表明Li原子能够稳定的掺杂且不易形成团簇,并且Li 原子掺杂石墨烯能够对石墨烯能带中的狄拉克锥和费米面起到调控作用, 增强了缺陷石墨烯的电子活性。本征缺陷石墨烯的储氢能力较弱,缺陷石墨烯的储氢能力可以通过Li掺杂来改善。
英文摘要
    The partial state density, band structure and differential charge density of two kinds of graphene with point defects were investigated by the first-principles method based on density functional theory, and the electronic structure and hydrogen storage capacity of lithium modification of two kinds of native graphene C-Bridge and C7557 were studied in this paper. The results show that Li atoms can be stably doped ondefects and are not easy to form clusters, and Li atom-doped graphene can regulate the Dirac cone and Fermi surface in the graphene band, the electronic activity of the defective graphene was enhanced. The native defect graphene has a weak hydrogen storage capacity, and the hydrogen storage ability of the defect graphene can be improved by Li doping.

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