ar X iv : m tr l - th / 9 60 90 09 v 1 2 5 Se p 19 96 Steering and isotope effects in the dissociative adsorption of H / Pd ( 100 )

نویسنده

  • Matthias Scheffler
چکیده

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

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تاریخ انتشار 1996