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Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics

Axel Gross·Ching-Ming Wei·Matthias Scheffler
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Abstract

We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account. The ab initio potential-energy surface (PES) is found to be very strongly corrugated. In particular we discuss the influence of tunneling, zero-point vibrations, localization of the nuclei's wave function when narrow valleys of the PES are passed, steering of the approaching H_2 molecules towards low energy barrier configurations, and the time scales of the center of mass motion and the other degrees of freedom. Several ``established'' concepts, which were derived from low-dimensional dynamical studies, are shown to be not valid.

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Axel Gross, Ching-Ming Wei, Matthias Scheffler. 1998-08-24. Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics. https://doi.org/10.1016/s0039-6028(98)00649-9

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