NDLI: The Effect of Gamma-Al2O3 Support on the NO Adsorption on Pd4 Cluster

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The Effect of Gamma-Al2O3 Support on the NO Adsorption on Pd4 Cluster

Content Provider	Scientific Electronic Library Online (SciELO)
Author	Prates, Letícia M. Ferreira, Glaucio B. Carneiro, José W. M. Almeida, Wagner B. de Carauta, Alexandre N. M. Correia, Julio C. G. Cruz, Maurício T. M.
Abstract	The effect of γ-Al2O3 support on the NO adsorption on Pd4 clusters was investigated by means of density functional theory (DFT) calculations. Pd4 adsorbed on γ-Al2O3 (represented by a Al14O24H6 cluster) changes its preferential geometry from tetrahedral to a distorted planar structure. The alumina support promotes a higher dispersion in the palladium catalyst and reduces the NO adsorption energy to -25.6 kcal mol-1 (computed at B3LYP/LANL2DZ/6-311+G(d)), in close agreement with the experimental value of -27.2 kcal mol-1. On the bare planar Pd4 cluster the NO molecule adsorbs in a bridge arrangement, with adsorption energy of -41.2 kcal mol-1. Adsorption on the tetrahedral Pd4 cluster occur preferentially in an atop mode, with adsorption energy of -30.6 kcal mol-1. Charge density analysis show that the electron flux between the NO molecule and Pd4 depends on the adsorption form, with back-donation being stronger in the bridge adsorption mode.
Related Links	http://www.scielo.br/scielo.php?script=sci_abstract&pid=S0103-50532016001102062&lng=en&nrm=iso http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016001102062&lng=en&nrm=iso
Starting Page	2062
Ending Page	2069
Page Count	8
File Format	PDF
ISSN	01035053
DOI	10.5935/0103-5053.20160096
Journal	Journal of the Brazilian Chemical Society
Issue Number	11
Volume Number	27
Language	English
Publisher	Sociedade Brasileira de Química
Publisher Date	2016-11-01
Access Restriction	Open
Subject Keyword	Pd clusters Supported-Pd clusters Alumina NO adsorption Back-donation
Content Type	Text
Resource Type	Article
Subject	Chemistry

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