A DFT Study of Partial Oxidation of Methanol on MoO3 (010) and Crystal Shear Planes

The mechanism of methanol partial oxidation on MoO₃ (010) is investigated using DFT and kinetic modelling. Kinetics of dehydrogenation pathways demonstrates CH₂O* formation, desorption and further reaction as important steps. Restructuring of MoO₃ (010) through O* and H* diffusion is discussed. XC Functional scaling relationships for reaction intermediates are proposed.