ISSN:
0020-7608
Keywords:
Au
;
Pt
;
H2 adsorption
;
AuPt clusters
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Linear and triangular AuPtn cluster reactions with H2 are studied theoretically, using ab initio multiconfiguration self-consistent field (MC-SCF) calculations, followed by extensive multireference configuration interaction (MR-CI) variational and perturbative. Both the linear dimer and the triangular trimers capture the hydrogen molecule by the Pt cluster side and by the Au cluster side. Gold has an electronic effect on the Pt activity, more important than a geometrical one, poisoning the Pt activity to dissociate H2 and lowering the adsorption heats. This effect is stronger in the AuPt dimer, where the H2 capture occurs only at the molecular level, without showing hydrogen bond dissociation. The trimers look more active, relaxing the H(SINGLE BOND)H bond until breakage. No activation barriers are observed in all the cases considered. The hydrogen molecule is not able to cross the clusters due to the large barriers present. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 399-409, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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