N-based single and double transition metal V2N/CrVN monolayers as high capacity anode materials for Li-ion batteries

Abstract

The electrochemical characteristics of N-based single and double transition metal V2N/CrVN monolayers were examined using density functional theory (DFT) approach. The ab-initio molecular dynamics (AIMD) calculations have demonstrated that both V2N and CrVN monolayers are thermally stable at 300 & 500 K. The multilayer adsorption of Li-ion on both lower and upper surfaces of V2N/CrVN leads to the specific capacity of 1040/1440 mAh g−1. Moreover, the energy diffusion barrier is found to be 0.034 and 0.030 eV for V2N and CrVN MXenes, respectively. This observation authenticates that the replacement of V-layer by Cr-atomic layer considerably reduces the energy barrier and boosts the cycling rate of the batteries. Also, the calculated average working voltage of V2N/CrVN monolayers comes out in the range of 0.20–0.54 V which implies their application as anode material in Li-ion batteries. Thus with the enhanced electrochemical properties, both monolayers offer alternative candidatures for anodes in futuristic Li-ion batteries.