Systematically evaluation of the cathodic performance of CrOBr with vacancies and partial substitutions on surface for Li metal batteries

Significant progress has been made in enhancing the kinetic and thermal stability of CrOBr. However, its full potential, especially regarding metal atom adsorption on its surface, remains largely unexplored. This study uses DFT to assess CrOBr's potential as a cathode material by evaluating its electronic structure and the interactions between metal atoms and the substrate, considering homologous substitution and vacancies. Although the investigation includes mixed cationic electrolytes (Li, Na, Mg, and Al), it primarily focuses on the behavior of Li, a common metal battery atom. Detailed calculations cover atom adsorption energy, diffusion energy barriers, band structures, density of states (DOS), and open circuit voltage (OCV) curves. The results show that Br vacancies enhance metal atom adsorption, reduce diffusion energy barriers, and maintain a high open-circuit voltage, making CrOBr a promising candidate for battery cathodes. Notably, the developed strategy for evaluating and improving CrOBr can also be applied to other electrode materials. [Display omitted]