FeOCl monolayer as a promising anode material for alkali metal batteries

Abstract

This paper utilized first-principles calculations to investigate the potential of FeOCl monolayer as an anode material for alkali metal batteries, specifically Li, Na, and K batteries. The focus of the research was on the adsorption and diffusion of alkali metal atoms on the FeOCl monolayer. The results showed that the FeOCl monolayer exhibited excellent adsorption of Li, Na, and K atoms with absorption energies of 3.4, −2.5, and −2.2 eV, respectively, surpassing traditional graphene's adsorption (−1.673eV). The charge transfer from Li, Na, and K to the FeOCl monolayer was also predicted, and the FeOCl monolayer demonstrated good electronic conductivity and retained its metalloid properties. The diffusion potentials of Li, Na, and K on the FeOCl monolayer were found to be 0.15 eV, 0.12 eV, and 0.08eV, respectively. The largest storage capacities for Li, Na, and K on the FeOCl monolayer were 626.1, 500.9, and 267.4 mAh/g, respectively. Additionally, the open circuit voltage of FeOCl was measured to be 0.75 V for Li, 0.56 V for Na, and 0. S3V for K, indicating that FeOCl can provide a higher output voltage. Overall, the FeOCl monolayer holds potential as an anode material for Li-ion, Na-ion, and K-ion batteries.