HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER-Reference-Cited by-同舟云学术

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

Published:1997-12 Issue:06 Volume:04 Page:1297-1303
ISSN:0218-625X
Container-title:Surface Review and Letters
language:en
Short-container-title:Surf. Rev. Lett.

Author:

EICHLER A.¹,HAFNER J.¹,KRESSE G.¹

Affiliation:

1. Institut für Theoretische Physik and Center for Computational Materials Science, Technische Universität Wien, Wiedner Hauptstr. 8-10, A-1040 Wien, Austria

Abstract

The adsorption of atomic hydrogen on the (100) surfaces of face-centered-cubic rhodium, palladium and silver has been studied using ab-initio density-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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Materials Chemistry,Surfaces, Coatings and Films,Surfaces and Interfaces,Condensed Matter Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0218625X9700170X

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