Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State

Details Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State

1996-03-05

arxiv.org/abs/mtrl-th/9603003v1

Physics

Condensed Matter

Materials Science

RevTeX, 11 pages, 4 figures

Scientific paper

10.1016/0039-6028(96)00232-4

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed.

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