Theoretical Investigation of Li and Na Oxides Adsorption on TiC(111) Surface for Metal-Air Rechargeable Batteries

摘要

We analyze, with Density Functional Theory (DFT) calculations, the adsorptionenergies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivatedTiC (111) surfaces. We show, that after deposition of two molecular layers ofalkali metal oxides, the initial state of the TiC surface becomes unimportantfor the adsorption energy and that all adsorption energies approach theirnative crystal values. The structure of the adsorbed molecular layers isanalyzed and compared to their native oxide crystal structure. Finally, wediscuss the possible implications for electrode optimization for Li-air andNa-air batteries.