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Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects

Axel Gross·Steffen Wilke·Matthias Scheffler
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Abstract

We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease of the sticking probability with increasing kinetic energy in the system H_2/Pd(100), which is usually attributed to the existence of a molecular adsorption state, is due to dynamical steering. In addition, we examine the influence of rotational motion and orientation of the hydrogen molecule on adsorption and desorption.

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Axel Gross, Steffen Wilke, Matthias Scheffler. 1995-07-12. Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects. https://doi.org/10.1103/physrevlett.75.2718

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