▎ 摘　　要

We present a comprehensive density functional theory study of the effects of phosphorus doping of graphene on adsorption and diffusion behavior of lithium. We find that protrusion introduced by phosphorus doping enhances the adsorption of a single lithium atom onto graphene due to an additional partial covalent bonding between lithium and carbon atoms of the substrate. With an increase in concentration of lithium atoms, cluster formation is observed near the phosphorus dopant. Finite density of states at Fermi level indicates the electronic conductivity of phosphorus-doped graphene before and after the adsorption of a lithium atom. An increase in density of states above the Fermi level is observed with increased lithium concentration. The protrusions caused by phosphorus dopants act as trapping centers for lithium, thereby hindering their migration over the substrate. This atomic level study can act as a guideline for further development of electrode materials for novel battery technologies.