First principles study of Mo2N monolayer as potential anode material for na-ion batteries

Abstract

First principles calculations based on density functional theory (DFT) were studied to carry out the systematical investigation of electrochemical properties of Mo2N MXene. The Na adsorbed metal atom is strongly bounded to respective monolayer at the top of upper Mo-layer (Mo1 atom). The metallic character of Na-adsorbed Mo2N monolayer indicates the high electronic conduction which suggest its potential application for being used as an electrode material in Na-ion batteries. Moreover, the charge transfers from Na-adsorbed atom to the monolayer indicate the cationic state of adsorbed metal atom. The Sodiation potential of Mo2N for single Na-adsorbed atom lying in the range of 0.1-1.0 eV suggests it to be a promising anode material for Na-ion batteries to be used for low charging battery applications.