Graphyne as the anode material of magnesium-ion batteries: Ab initio study

Abstract

Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode for the rechargeable batteries. In this paper, a first-principle study was carried out on graphyne as a new candidate for the anode material of magnesium-ion batteries, using density functional theory calculations. The main focus of this work is on the magnesium adsorption on graphyne surface. The structural properties such as adsorption height and energy, the most stable adsorption sites, the band structure, and density of state (DOS) of the pristine graphyne the diverse Mg-decorated graphyne structures, and energy barrier against Mg diffusion are also calculated. As a consequence of the band structure and DOS of graphyne structures, it is found that the pristine graphyne and the Mg-decorated graphyne structures show a semiconducting nature and metallic behavior, respectively. Moreover, the migration behavior of Mg on graphyne for the main diffusion paths is determined by Nudged Elastic Band (NEB) method.