A DFT study of enhancement of H2O activation in vibrational excitation

Despite significant progress made, there is still a lack of insights into the reactivity of H2O on metal catalysts, in particular effect of vibrational modes of H2O in reaction. Here we report, to the best of our knowledge, the first ab-initio study on the correlation between activation of H2O and shift of infrared vibrational spectra on the CuPd alloy model system. The results revealed that alloying effect plays an important role in promoting H2O dissociation. The interaction between H2O and catalysts primarily originates from d-states. It is a promising descriptor of H2O activation that the red-shift of center of stretching modes of H2O adsorbed.