Density-functional theory study of the reaction pathway for methanol demethanation on Nin+ (n = 3,4)

► Stationary points of paths for demethanation of CH3OH on Nin+ (n = 3,4) found. ► All transition states are energetically below the reactant asymptote on Ni4+. ► All transition states lie above the asymptote on Ni3+. ► The results indicate that demethanation occurs preferentially on Ni4+.