Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results.


We have studied hydrogen dissociation on a CO-precovered Ru(0001) surface, by means of six-dimensional (6D) quasi-classical and quantum dynamics. The 6D potential energy surface has been built by applying a modified Shepard interpolation method to a set of density functional theory (DFT) data, for a coverage of 1/3 monolayer CO. We compared our theoretical… (More)
DOI: 10.1039/b919419c


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