Theoretical study of ZrSe2 as an anode material for Ca ion batteries in sports engineering

Abstract

The identification of an anode material characterized by high electronic conductivity, superior rate performance, and substantial storage capacity is crucial for the advancement of wearable devices within the field of sports engineering. This research employs first-principles calculations to elucidate the ion adsorption properties on the surface of ZrSe₂ and to evaluate its viability as an anode material. The findings indicate that monolayer ZrSe₂ exhibits remarkable structural stability. Additionally, intrinsic ZrSe₂ is identified as an indirect bandgap semiconductor, possessing a bandgap of 0.459 eV. The diffusion barrier for calcium ions is determined to be 0.045 eV, while the theoretical capacity of ZrSe₂ for calcium ions is calculated to be 430.489 mAh/g.