Steering and isotope effects in the dissociative adsorption of H_2/Pd(100)

Details Steering and isotope effects in the dissociative adsorption of H_2/Pd(100) Steering and isotope effects in the dissociative adsorption of H_2/Pd(100)

1996-09-25

arxiv.org/abs/mtrl-th/9609009v1

Physics

Condensed Matter

Materials Science

RevTeX, 8 pages, 4 figures, Submitted to the Proc. MATMOD 96, India

Scientific paper

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.

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