Prediction of MoO2 as high capacity electrode material for (Na, K, Ca)-ion batteries

Abstract: Na, K and Ca-ion battery electrode materials with appropriate electrochemical properties are desirable candidates for replacing lithium-ion batteries (LIBs) because of their natural richness and low cost. Recently, MoO2 has been reported as the anode material in LIBs, but so far not received attention in Na and other ion batteries. In this paper, the behaviors of Na, K, and Ca on MoO2 are investigated by first-principles calculations. These metal atoms strongly absorb on the hexagonal center of MoO2 and the adsorption results in semiconducting-metallic transition. The low diffusion barrier, 0.13, 0.08, 0.22 eV for Na, K, Ca, respectively, leads to an ultrahigh diffusivity. Importantly, the maximum metal-storage phases of MoO2 monolayer correspond to Na4MoO2, K2.5MoO2 and Ca3MoO2, with considerable theoretical specific capacities of 837, 523 and 1256 mAh g-1. The electrode materials exhibit moderate average voltage of 0.30, 0.75, 0.35 V, respectively. Our findings suggest that MoO2 monolayer can be utilized as a promising anode material with high capacities and high rate performance for next generation ion batteries.