Two-dimensional Zr 2 C monolayer as anode material for Li, Na and K ion batteries

In this paper, the electronic properties and storage capacity of Zr 2 C 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) Zr 2 C 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 Zr 2 C monolayer is a promising anode material for metal-ion batteries.