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Steering and isotope effects in the dissociative adsorption of H_2/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 H_2/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.

preprint1996arXivOpen access
Axel GrossMatthias Scheffler
mtrl-thcond-mat.mtrl-sci
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Axel GrossMatthias Scheffler

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