Seyyed Mahdi Atashzar - Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, Iran
Soheila Javadian - Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, Iran

Lithium ion batteries (LIBs) have been the subject of intense investigations due to their good cycling performance, high storage capacity and high energy density [1]. Despite all the studies,finding excellent anodes with good electrical conductivity and high reversible lithium storage arestill under development [2]. Therefore, in this research we investigated materials with improved properties for use in the anode electrode of Li-ion batteries, using first-principles calculations. For this purpose, two-dimensional materials such as graphene and phosphorene because of their largesurface-to-volume ratio and unique electronic properties are used. In this work the adsorption mechanism of Li metal atom and Li-ion in the absence, and presence, of a perpendicularly external electric field on the P54H18 phosphorene surface and C54H18 graphene surface (Fig 1) has beeninvestigated using M05-2X/6-31G(d,p) density functional theory (DFT) and compare the results with those of C54H18 graphene surface [3]. The structural characteristics, charge transfer, electric surface potential (ESP) maps, equilibrium distances between atom/ion and the graphene orphosphorene surface and dipole moments of the atom/ion–graphene or phosphorene complexes were investigated (Table 1). In contrast to C54H18 graphene, interactions between Li metal atoms and Li-ions with P54H18 phosphorene surface are quite strong due to its highly reactive buckledhexagonal structure (Fig 2). As a consequence of structural properties adsorption height, most stable adsorption site and energy barrier against Li diffusion are also discussed here.

Lithium ion batteries (LIBs), Density functional theory (DFT), Phosphorene, Graphene,External electric field