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Water activation on Rh : DFT study on the influence of surface coordination and pre-adsorbed oxygen

Introduction For methane steam reforming important catalytic steps are the activation of methane and water as well as the recombination of carbon and oxygen to carbon monoxide. C-H dissociation of CH4 is structure sensitive and proceeds through lower barriers over low coordinated surface atoms (kinks and steps) than on terrace sites [1,2]. For CO recombination there is a preference for stepped surfaces [2]. Next to the importance of coordinative saturation of the surface atoms, the presence of atomic oxygen to facilitate these reaction steps has been noted [3].