锂改性点缺陷石墨烯储氢性能的第一性原理研究

本研究采用基于密度泛函理论的第一性原理方法计算了两种石墨烯点缺陷处原子的分波态密度(PDOS),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.

The hydrogen storage properties of lithium decorated point defect in graphene: a theoretical study

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.