N2O dissociation on small Rh clusters: A density functional study
estado: published
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type: Generically Dependent Continuant
doi: 10.1016/j.commatsci.2014.09.044
related by: authorship_25541
date time value: article date 4358
has publication venue: Computational Materials Science
origen: scopus
e iscopus: 2-s2.0-84908389382
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freetext keyword: DFT; Nitrous oxide decomposition; Rhodium clusters Density-functional study; DFT; Nitrous oxide decomposition; Rhodium cluster
crisid: 4358
related by: authorship_25540
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page start: 32
volume: 97
type: Article
abstract: Density functional theory calculations are performed on Rh1-6 clusters to study N2O adsorption and dissociation as a model for the N2O decomposition reaction. For Rh1-6N2O clusters the molecular precursor adsorptions are found to occur at the bridge sites and on certain top sites. For all clusters, N2O decomposition initiated by N-O bond breaking is more favorable to form N2 and O as the final products. Dissociative adsorptions are energetically prefered for Rh1-6N2O clusters and the adsorption energy increases with cluster size. The N2O dissociation process involves a small barrier for Rh1-4 clusters, and it is found barrierless, for dissociations on Rh5-6 clusters. The relevant magnetic moments of the Rh1-6 clusters interacting with N2O are discussed. For comparison when going to larger clusters, we have also calculated the N2O dissociation taking place on the Rh(1 1 1) surface. We found that both on the Rh clusters as well as on the Rh(1 1 1) surface the N2O catalytic dissociation is possible. © 2014 Elsevier B.V. All rights reserved.
has funding vehicle: Consejo Nacional de Ciencia y Tecnología, CONACYT: 331606
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Computational Materials Science
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Consejo Nacional de Ciencia y Tecnología, CONACYT: 331606
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