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

TL;DR

This study uses first-principles calculations to evaluate graphyne as a potential anode material for magnesium-ion batteries, analyzing magnesium adsorption, electronic properties, and diffusion behavior.

Contribution

It provides the first detailed ab initio analysis of magnesium interaction with graphyne, highlighting its potential as a rechargeable battery anode.

Findings

Pristine graphyne is semiconducting, Mg-decorated graphyne is metallic.

Identified stable Mg adsorption sites and energies.

Calculated Mg diffusion barriers on graphyne surface.

Abstract

Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new candidate for the anode material of magnesium-ion batteries, using density functional theory calculations. The main focus 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 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 the Nudged Elastic Band (NEB) method.