REACTION PATH FOR THE DISSOCIATIVE ADSORPTION OF HYDROGEN ON THE (100) SURFACES OF FACE-CENTERED-CUBIC TRANSITION METALS

A. Eichler, J. Hafner and G. Kresse
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A. Eichler: Institut für Theoretische Physik and Center for Computational Materials Science, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria
J. Hafner: Institut für Theoretische Physik and Center for Computational Materials Science, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria
G. Kresse: Institut für Theoretische Physik and Center for Computational Materials Science, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria

Surface Review and Letters (SRL), 1997, vol. 04, issue 06, 1347-1351

Abstract: Detailedab-initiolocal-density-functional studies of the potential-energy surfaces for the dissociative adsorption of hydrogen molecules on the (100) surfaces of face-centered-cubic transition and noble metals are presented. We show that the energetically most favorable reaction path is determined by quantum-mechanical steering effects arising from the formation and modification of covalent metal–hydrogen bonds. Variations of the local chemical reactivity with the filling of the d-band are discussed at the example of rhodium, palladium and silver surfaces.

Date: 1997
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DOI: 10.1142/S0218625X97001796

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