物理化学学报2017，Vol.33Issue(3)：520-529,10.DOI:10.3866/PKU.WHXB201611151
双空位缺陷双层石墨烯储钠性能的第一性原理研究
First-Principles Study of Na Storage in Bilayer Graphene with Double Vacancy Defects
摘要
Abstract
Based on density functional theory (DFT) with the dispersion correction method,the formation energies,charge transfer,cell potential,and migration process for Na storage in bilayer graphene (BLG) with double vacancy (DV) defects were studied.The formation energy results indicate that one Na atom adsorption or intercalation on or into the center of the vacancy is more favorable.The charge density distribution and Bader charge results indicate that the interactions between Na atoms and BLG are ionic.During Na intercalation in DV defective BLG,the transformation from AB to AA stacking may be delayed as the defect density is increased,and the stable capacity increases to 262.75 mAh· g 1 (Na ∶ C mole ratio =2 ∶ 17) for Na adsorption on the surface and intercalation into the interlayer of BLG with DV defects.With increasing Na concentration,Na atoms on the surface tend to aggregate into clusters and eventually macroscopic dendrites.The diffusion energy barrier is increased for adsorbed Na on the surface migrating toward the center of DV defects,while that for the reverse direction is decreased by the intercalated Na atoms,which enhances the storage of Na on the surface of BLG with DV defects.关键词
双层石墨烯/缺陷/容量/密度泛函理论/扩散Key words
Bilayer graphene/Defect/Capacity/Density function theory/Diffusion分类
化学化工引用本文复制引用
杨绍斌,李思南,沈丁,唐树伟,孙闻,陈跃辉..双空位缺陷双层石墨烯储钠性能的第一性原理研究[J].物理化学学报,2017,33(3):520-529,10.基金项目
The project was supported by the National Natural Science Foundation of China (51274119,21503039).国家自然科学基金(51274119,21503039)资助项目 （51274119,21503039）
