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A DFT study of the NO adsorption on Pdn (n = 1–4) clusters
- Source :
- Journal of Molecular Catalysis A: Chemical, Journal of Molecular Catalysis A: Chemical, Elsevier, 2011, 341, pp.28-34. ⟨10.1016/j.molcata.2011.03.020⟩
- Publication Year :
- 2011
- Publisher :
- Elsevier, 2011.
-
Abstract
- 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.
- Subjects :
- Matériaux
Inorganic chemistry
Binding energy
02 engineering and technology
010402 general chemistry
01 natural sciences
Catalysis
Dissociation (chemistry)
NO
Adsorption
Cluster (physics)
Molecule
Physical and Theoretical Chemistry
Chemistry
Process Chemistry and Technology
021001 nanoscience & nanotechnology
Transition state
0104 chemical sciences
Crystallography
Density functional theory
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
0210 nano-technology
Dissociation
Palladium
Subjects
Details
- Language :
- English
- ISSN :
- 13811169
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Catalysis A: Chemical, Journal of Molecular Catalysis A: Chemical, Elsevier, 2011, 341, pp.28-34. ⟨10.1016/j.molcata.2011.03.020⟩
- Accession number :
- edsair.doi.dedup.....7909628bf1d88262e61ac4f3ba0a6c90