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Carneiro JW, Cruz MT. Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters. J Phys Chem A. 2008;112(38):8929-37doi: 10.1021/jp801591z.
Carneiro, J. W., & Cruz, M. T. (2008). Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters. The journal of physical chemistry. A, 112(38), 8929-37. https://doi.org/10.1021/jp801591z
Carneiro, José Walkimar de M, and Cruz, Maurício T de M. "Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters." The journal of physical chemistry. A vol. 112,38 (2008): 8929-37. doi: https://doi.org/10.1021/jp801591z
Carneiro JW, Cruz MT. Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters. J Phys Chem A. 2008 Sep 25;112(38):8929-37. doi: 10.1021/jp801591z. Epub 2008 Aug 14. PMID: 18702460.
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J Phys Chem A. 2008 Sep 25;112(38):8929-37. doi: 10.1021/jp801591z. Epub 2008 Aug 14.

Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters.

The journal of physical chemistry. A

José Walkimar de M Carneiro, Maurício T de M Cruz

Affiliations

  1. Departamento de Quimica Inorganica, Instituto de Quimica, Universidade Federal Fluminense, Outeiro de Sao Joao Batista, s/n, 24020-141 Niteroi-RJ, Brazil. [email protected]

PMID: 18702460 DOI: 10.1021/jp801591z

Abstract

B3LYP/LANL2DZ and B3LYP/6-31G(d)-restricted and -unrestricted calculations are employed to calculate energies and adsorption forms of formaldehyde adsorbed on planar and on tetrahedral Pd4 clusters and on a Pd4 cluster supported on Al10O15. Formaldehyde adsorbs on planar Pd4 in the eta(2)(C,O)-di-sigma adsorption mode, while on tetrahedral Pd4, it adsorbs in the eta(2)(C,O)-pi adsorption mode. The adsorption energy on planar Pd4 is -21.4 kcal x mol(-1), whereas for the tetrahedral Pd4 cluster, the adsorption energy is -13.2 kcal x mol(-1). The latter value is close to experimental findings (-12 to -14 kcal x mol(-1)). Adsorption of formaldehyde on Pd4 supported on an Al10O15 cluster leads essentially to the same result as that found for adsorption on the tetrahedral Pd4 cluster. Charge density analysis for the interaction between formaldehyde and the Pd4 clusters indicates strong backdonation in the eta(2) adsorption mode, leading to positive charge on the Pd4 cluster. NBO analysis shows that the highly coordinated octahedral aluminum atoms of Al10O15 donate electron density to the supported Pd4 cluster, while tetrahedral aluminum atoms with lower coordination number have acidic nature and therefore act as electron acceptors.

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