Two-dimensional Zr2C monolayer as anode material for Li, Na and K ion batteries

Abstract

In this paper, the electronic properties and storage capacity of Zr₂C after adsorption of Li, Na, and K metal ions are systematically investigated with density-functional theory (DFT) based on first-principles calculations. For Li, Na, and K ion adsorption, the negative adsorption energy indicates a strong interaction between the metal ions and the two-dimensional (2D) Zr₂C monolayer, which prevents the formation of dendrites, and the adsorbed system has good metallic properties with low diffusion barriers, suitable open-circuit voltages, and high theoretical storage capacities. Our study shows that Zr₂C monolayer is a promising anode material for metal-ion batteries.