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

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

1998-08-24

arxiv.org/abs/cond-mat/9808257v1

Physics

Condensed Matter

4 pages, 3 figures, submitted to Surf. Sci. Lett. Other related publications can be found at http://www.rz-berlin.mpg.de/th/pa

Scientific paper

10.1016/S0039-6028(98)00649-9

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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