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A DFT study of the NO adsorption on Pdn (n = 1–4) clusters

Lacaze-Dufaure, Corinne and Roques, Jérôme and Mijoule, Claude and Sicilia, Emilia and Russo, Nino and Alexiev, Valentin and Mineva, Tzonka A DFT study of the NO adsorption on Pdn (n = 1–4) clusters. (2011) Journal of Molecular Catalysis A: Chemical, 341 (1 - 2). 28-34. ISSN 1381-1169

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Official URL: http://dx.doi.org/10.1016/j.molcata.2011.03.020


We report a density-functional study of some properties of the adsorption process of the NO molecule on small palladium clusters (n = 1–4). The interaction between NO and the Pdn clusters is studied on various adsorption sites. Both, NO and Pdn geometrical relaxations are taken into account. The significant conformational reconstruction of the metallic cluster upon NO adsorption induces a large decrease of the NO adsorption energy. Nevertheless, the N–O binding energy is strongly weakened when the molecule is adsorbed on the small Pdn clusters due essentially to an electrostatic repulsion between both N and O atoms. The possible dissociation process of NO on Pd4 cluster is then investigated within two processes: the NO molecule does not dissociate on Pd4 with process (i) (dissociation of the isolated gas phase NO molecule followed by the adsorption of both nitrogen and oxygen atoms on the cluster). Process (ii)which presents three successive steps (adsorption of the NO molecule, dissociation of the NO molecule adsorbed on Pd4, adsorption of the O atom on the cluster) is studied in details and we propose a reaction pathway locating transition states and intermediate species. The activation energy for process (ii) is high and the dissociation of the NO molecule on the Pd4 cluster is thus highly improbable.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The orinal version is available at http://www.sciencedirect.com The original PDF of the article can be found at Journal of Molecular Catalysis A: Chemical website : http://www.sciencedirect.com/science/article/pii/S1381116911001324
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > Bulgarian Academy of Sciences (BULGARIA)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Ecole Nationale Supérieure de Chimie de Montpellier - ENSCM (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Université de Montpellier 1 (FRANCE)
Other partners > Université de Montpellier 2 (FRANCE)
Other partners > Università della Calabria (ITALY)
Other partners > Université Paris-Sud 11 (FRANCE)
Laboratory name:
Deposited On:06 Jun 2012 19:54

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