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Titolo:
QUANTUM CALCULATIONS ON THE ADSORPTION OF HALIDE-IONS ON THE NOBLE-METALS
Autore:
IGNACZAK A; GOMES JANF;
Indirizzi:
UNIV OPORTO,FAC CIENCIAS,CEQUP,RUA CAMPO ALEGRE 687 P-4150 OPORTO PORTUGAL UNIV OPORTO,FAC CIENCIAS,CEQUP P-4150 OPORTO PORTUGAL
Titolo Testata:
Journal of electroanalytical chemistry [1992]
fascicolo: 1-2, volume: 420, anno: 1997,
pagine: 71 - 78
Fonte:
ISI
Lingua:
ENG
Soggetto:
SCANNING-TUNNELING-MICROSCOPY; WORK FUNCTION MEASUREMENTS; EFFECTIVE CORE POTENTIALS; SILVER WATER INTERACTIONS; COPPER SINGLE-CRYSTAL; X-RAY-DIFFRACTION; ATOMIC-RESOLUTION; DOUBLE-LAYER; MOLECULAR CALCULATIONS; IODIDE ADSORPTION;
Keywords:
IONIC ADSORPTION; NOBLE METALS; HALIDE IONS; CLUSTER CALCULATIONS; B3LYP;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
60
Recensione:
Indirizzi per estratti:
Citazione:
A. Ignaczak e J.A.N.F. Gomes, "QUANTUM CALCULATIONS ON THE ADSORPTION OF HALIDE-IONS ON THE NOBLE-METALS", Journal of electroanalytical chemistry [1992], 420(1-2), 1997, pp. 71-78

Abstract

The interaction of halide ions with the three noble metals has been investigated using the B3LYP density functional method and the cluster model approximation. The results of calculations for the M-X- and M-12-X- (M = Cu, Ag, Au; X = F, Cl, Br, I) systems are presented. At the (100) surface, modeled in the present work by the M-12 cluster, all halide ions have been found to adsorb preferentially at the hollow site, followed by the bridge and by the top positions, The adsorption energyhas been found to decrease when going from fluoride to iodide in bothatom-ion and cluster-ion cases. The opposite trend is observed for the estimates of the charge transfer from the ions to the surface. When different metals are compared, the M12X- interaction energies decreasein the order Au > Ag > Cu, but for the smaller ions some deviations from this line do appear, The relative values of the calculated harmonic vibrational frequencies do agree with those found experimentally, but their magnitude is much smaller as a result of the effect of the lower surface coverage.

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Documento generato il 14/08/20 alle ore 15:44:44