Elucidating the Adsorption and Co-adsorption of Potassium and Oxygen on (110) MnO₂, TiO₂ and VO₂ Surfaces

In metal air battery, oxygen reacts with lithium ions on the cathode side of cell which makes it much lighter than conventional cathodes used in Li-ion batteries. Density functional theory (DFT) study is employed order to investigate surfaces of, (Rutile) R-MnO 2 , TiO and VO (MO ), act as catalysts metal-air Adsorption co-adsorption K (110) β-MO surface investigated, important discharging charging K- Only five values (gamma) are possible due size supercell assuming that atoms occupy bulk-like positions around atoms. The manganyl, titanyl vanadyl terminated not only can be formed Γ= +2, adsorbed also peroxo species (O ) 2- less electron transfer from vanadium adatoms case or formation. MnO promotes formation KO for all configurations whereas partially promote nucleation form very stable clusters, thus a good catalyst . fundamental challenge limits use battery technology, however, ability find will decomposition discharge products during cycle, i.e. reduction reaction (ORR) evolution (OER).