Theoretical study of the adsorption of oxygen on small bimetallic k cu (m, n ≤ 4 andm, n=1, 12) clusters
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FRANCISCO CÉSPEDES [1] ; LUIS PADILLA-CAMPOS [2]
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[1] Universidad Católica del Norte
Universidad Católica del Norte
Antofagasta, Chile
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[2] Universidad de Antofagasta
Universidad de Antofagasta
Antofagasta, Chile
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- Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 57, Nº. 1, 2012, págs. 1022-1028
- Idioma: inglés
- Enlaces
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Resumen
A theoretical study of the adsorption of molecular oxygen on small bimetallic KmCu n (m, n ≤ 4 and m, n=1,12) clusters was carried out using density functional methods, and compared with the adsorption of O2 on bimetallic Li mCu n (m, n ≤ 4) clusters. The study of the O2-KmCu n system is important to understand the promotion effects of the alkali atoms on the copper surface participating in the catalytic processes. Adsorption energies ranging from 5.7 to 48.6 kcal/mol were found, which represented values slightly smaller than those calculated for the adsorption of O2 on Li mCu n clusters in a previous study. However, the global reactivity towards O2 was higher in KmCu n than in Li mCu n clusters.
