On the activation of molecular hydrogen by gold: a theoretical approximation to the nature of potential active sites.

Full Abstract

The study of adsorption and dissociation of molecular hydrogen on single crystal Au(111) and Au(001) surfaces, monoatomic rows in an extended line defect and different Au nanoparticles by means of DF calculations allows us to firmly conclude that the necessary and sufficient condition for H2 dissociation is the existence of low coordinated Au atoms, regardless if they are in nanoparticles or at extended line defects.

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Author information

Author/s: Corma, Avelino (A); Boronat, Mercedes (M); González, Silvia (S); Illas, Francesc (F);

Affiliation: Instituto de Tecnología Química, UPV-CSIC, Av. los Naranjos, s/n, E-46022 Valencia, Spain. acorma@itq.upv.es

Journal and publication information

Publication Type: Journal Article

Journal: Chemical communications (Cambridge, England) (Chem Commun (Camb)), published in England. (Language: eng)

Reference: 2007-Aug; vol (issue 32) : pp 3371-3

Dates: Created 2007/11/16;

PMID: 18019502, status: In-Process (last retrieval date: 11/7/2008)

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