First Principles Study of Oxygen Adsorption on Li-MO2 (M = Mn, Ti and V) (110) Surface

Abstract

Metal-air batteries are attractive for any application where weight is a primary concern, such as in mobile devices. Since oxygen doesn’t need to be stored in the battery, the cathode is much lighter than that of a lithium-ion battery, which gives lithium-air batteries their high energy density. Density functional theory study (DFT) is employed in order to investigate the surfaces of, β-MnO2, β-TiO2 and β-VO2 (β-MO2) which act as catalysts in metal-air batteries. Adsorption of oxygen at (110) Li-MO2 is investigated, which is important in the discharging and charging of Li–air batteries. Oxygen adsorption on Li/MO2 was simulated and we found that in all the metal oxides (MnO2, TiO2 and VO2) comprises most stable orientation is the dissociated composition where there is an oxygen atom on the “bulk-like” positions on top of each of the M cations. The surface lithium peroxide for MO2 simulated produces clusters with oxygen - oxygen bond lengths that are comparable to the calculated bulk and monomer discharge products reported in literature.