Steering and Isotope Effects in the Dissociative Adsorption of H2/Pd(100)
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum dynamical and classical molecular dynamics calculations using the same potential energy surface derived from ab initio calculations for the system H2/Pd(100) we show that these features of the potential energy surface lead to strong steering effects in the dissociative adsorption dynamics. The adsorption dynamics shows only a small isotope effect which is purely due to the quantum nature of hydrogen.
KeywordsPotential Energy Surface Isotope Effect Dissociative Adsorption Initial Kinetic Energy Sticking Probability
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