HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER

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

Surface Review and Letters (SRL), 1997, vol. 04, issue 06, 1297-1303

Abstract: The adsorption of atomic hydrogen on the (100) surfaces of face-centered-cubic rhodium, palladium and silver has been studied usingab-initiodensity-functional calculations (including generalized gradient corrections). At the example of Rh(100) we present detailed investigations of the influence of the nonlocal corrections to the exchange-correlation functional on the stable geometries and the energies of adsorption. We also study the influence of the adsorbate on the relaxation of the substrate. Chemical trends are studied along the series Rh–Pd–Ag.

Date: 1997
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DOI: 10.1142/S0218625X9700170X

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