H2DISSOCIATION ON APtOVERLAYER ONNi(111)

N. J. Castellani, C. Mehadji and P. Légaré
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N. J. Castellani: PLAPIQUI (UNS-CONICET), 12 de Octubre 1842, 8000 Bahia Blanca, Argentina
C. Mehadji: LERCSI, UA CNRS 1498, Université Louis Pasteur, 4 rue Blaise Pascal, F-67070 Strasbourg, France
P. Légaré: LERCSI, UA CNRS 1498, Université Louis Pasteur, 4 rue Blaise Pascal, F-67070 Strasbourg, France;

Surface Review and Letters (SRL), 1997, vol. 04, issue 01, 45-52

Abstract: The chemisorption of hydrogen atoms and theH2molecule was studied by the use of extended Hückel calculations in a cluster model to simulate aPt(111)surface and a Pt overlayer in epitaxy onNi(111). The result of epitaxy on the chemisorptive properties of Pt is to disfavor the H atom adsorption on the higher coordination sites, and to increase the activation energy ofH2dissociation. This is due to two factors. First, thePt–Ptdistance shortening increases the repulsion produced by thePtneighbors on the adatoms. Second, the study of the local electronic properties of the chemisorption site shows that the purePtsurface tends to chemisorb theH2molecule in the dissociated state whereas the Pt/Ni system would favor the molecular adsorption only.

Date: 1997
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DOI: 10.1142/S0218625X97000080

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