Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

► Vanadium oxides (VO2, V2O3, V2O5, V6O13) are modeled as bulk and thin film structures using reactive molecular dynamics. ► Stability is estimated to be V2O5, V6O13, V2O3 and VO2 in decreasing order when formed in thin film structures. ► Oxidation kinetics of bulk vanadium is simulated with dry oxidation conditions. ► V2O3 is found to be the dominant component of oxidation kinetics.