On the theoretical understanding of the unexpected O2activation by nanoporous gold

José L. C. Fajín; M. Natália D. S. Cordeiro; José R. B. Gomes

doi:10.1039/C1CC12166A

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On the theoretical understanding of the unexpected O₂activation by nanoporous gold†

José L. C. Fajín,^a M. Natália D. S. Cordeiro^a and José R. B. Gomes*^b

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* Corresponding authors

^a REQUIMTE, University of Porto, 4169-007 Porto, Portugal

^b CICECO, University of Aveiro, 3810-193 Aveiro, Portugal
E-mail: jrgomes@ua.pt
Fax: +351 234401470
Tel: +351 234401423. 470

Abstract

Several pure and Ag-doped gold surfaces were used as models of nanoporous goldcatalysts where O₂ was suggested to be activated. Density functional theory (DFT) calculations show that residual Ag on Au is able to promote adsorption and to dissociate thermodynamically favorable O₂ with high rate constants.

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Article information

DOI: https://doi.org/10.1039/C1CC12166A
Article type: Communication
Submitted: 14 Apr 2011
Accepted: 09 Jun 2011
First published: 24 Jun 2011

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Chem. Commun., 2011,47, 8403-8405

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On the theoretical understanding of the unexpected O₂activation by nanoporous gold

J. L. C. Fajín, M. N. D. S. Cordeiro and J. R. B. Gomes, Chem. Commun., 2011, 47, 8403 DOI: 10.1039/C1CC12166A

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