Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping

Transition metal oxides (TMO) are the preferred materials for metal ion battery cathodes because of their high redox potentials and good metal-ion intercalation capacity, which serve as an outstanding replacement for layered sulphide. In this work, using first-principles calculations based on Density functional theory approach, we explored the structural and electronic properties which comprise of adsorption and diffusion behaviour along with the analysis of voltage profile and storage capacity of Ru doped two-dimensional transition metal oxide MnO_2 , CoO_2 , and NiO_2 monolayers. The adsorption of alkali ions (Li, Na) to the surface of TMOs is strengthened by Ru-atom doping. Ru doping enhanced the adsorption energy of Li/Na-ion by 25