▎ 摘　　要

Based on density functional theory calculations, we studied the Li dispersed on porous graphene (PG) for its application as Li ion battery anode material. The hybridization of Li atoms and the carbon atoms enhanced the interaction between Li atoms and the PG. With holes of specific size, the PG can provide excellent mobility with moderate barriers of 0.37-0.39 eV. The highest Li storage composite can be LiC0.75H0.38 which corresponds to a specific capacity of 2857.7 mA h/g. Both specific capacity and binding energy are significantly larger than the corresponding value of graphite, this makes PG a promising candidate for the anode material in battery applications. The interactions between the Li atoms and PG can be easily tuned by an applied strain. Under biaxial strain of 16%, the binding energy of Li to PG is increased by 17% compared to its unstrained state. (C) 2015 Elsevier B.V. All rights reserved.