The mechanism of methanol dehydrogenation on the PdAu(1 0 0) surface: A DFT study

•The mechanism of CH3OH dehydrogenation on the PdAu(1 0 0) surface is investigated.•The optimized adsorption structures of intermediates are confirmed.•The most preferable route of CH3OH dehydrogenation is determined.•Enhanced activity is explained from the mechanism aspect.•The upshifted d-band center demonstrates a higher reactivity of the Pd atom.