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Theoretical characterization of H 2 adsorption on AuPt clusters
Author(s) -
Cruz A.,
Poulain E.,
Del Angel G.,
Castillo S.,
Bertin V.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)67:6<399::aid-qua5>3.0.co;2-q
Subject(s) - chemistry , dimer , dissociation (chemistry) , coupled cluster , molecule , cluster (spacecraft) , hydrogen bond , hydrogen molecule , ab initio , computational chemistry , bond length , organic chemistry , computer science , programming language
Linear and triangular AuPt n cluster reactions with H 2 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 H 2 and lowering the adsorption heats. This effect is stronger in the AuPt dimer, where the H 2 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