THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

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 s...

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Autores principales:	CÉSPEDES,FRANCISCO, PADILLA-CAMPOS,LUIS
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2012
Materias:	alkali-copper cluster O2 adsorption quantum chemical calculations
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100015
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spelling	oai:scielo:S0717-970720120001000152012-07-19THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERSCÉSPEDES,FRANCISCOPADILLA-CAMPOS,LUIS alkali-copper cluster O2 adsorption quantum chemical calculations 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.57 n.1 20122012-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100015en10.4067/S0717-97072012000100015
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	alkali-copper cluster O2 adsorption quantum chemical calculations
spellingShingle	alkali-copper cluster O2 adsorption quantum chemical calculations CÉSPEDES,FRANCISCO PADILLA-CAMPOS,LUIS THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
description	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.
author	CÉSPEDES,FRANCISCO PADILLA-CAMPOS,LUIS
author_facet	CÉSPEDES,FRANCISCO PADILLA-CAMPOS,LUIS
author_sort	CÉSPEDES,FRANCISCO
title	THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
title_short	THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
title_full	THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
title_fullStr	THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
title_full_unstemmed	THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
title_sort	theoretical study of the adsorption of oxygen on small bimetallic k cu (m, n ≤ 4 andm, n=1, 12) clusters
publisher	Sociedad Chilena de Química
publishDate	2012
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100015
work_keys_str_mv	AT cespedesfrancisco theoreticalstudyoftheadsorptionofoxygenonsmallbimetallickcumn88044andmn112clusters AT padillacamposluis theoreticalstudyoftheadsorptionofoxygenonsmallbimetallickcumn88044andmn112clusters
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THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n &#8804; 4 ANDm, n=1, 12) CLUSTERS

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