By Donghui Zhang
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, CAS, Dalian, China 116023
Water dissociation on metal surfaces to form chemisorbed OH(ads) and H(ads) is an essential part in the steam reforming process used on a large scale by the chemical industry to convert methane (CH4) to hydrogen. It is, therefore, of great importance to have an in-depth understanding of the adsorption and dissociation process. Theoretically, with only one relatively heavy atom (O atom) involved, the scattering of this three-atom molecule on a static surface is an ideal system to carry out quantum dynamics studies beyond diatomic molecules such as H2. Recently, reduced dimensionality quantum dynamics calculations have been performed with the number of degrees of freedom included up to six, and predicted strong mode specificity, bond selectivity, and steric effects for water on Cu(111) and Ni(111). Semi-quantitative agreements were achieved between some of theoretical results and experiments. In this talk, I will present some of our recent progress made on quantum dynamics studies of chemisorption of water on static metal surfaces with full nine degrees of freedom included. Our calculations provide benchmarks for testing various approximations used to estimate chemisorption probabilities based on reduced dimensionality studies.