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

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 -MnO 2 , β -TiO 2 and β -VO 2 ( β -MO 2 ) which act as catalysts in metal-air batteries. Adsorption of oxygen at (110) Li-MO 2 is investigated, which is important in the discharging and charging of Li–air batteries. Oxygen adsorption on Li/MO 2 was simulated and we found that in all the metal oxides (MnO 2 , TiO 2 and VO 2 ) 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 MO 2 simulated produces clusters with oxygen - oxygen bond lengths that are comparable to the calculated bulk and monomer discharge products reported in literature.