SciELO - Scientific Electronic Library Online

 
vol.57 número1STABILITY - INDICATING LC METHOD FOR THE SIMULTANEOUS DETERMINATION OF TELMISARTAN AND HYDROCHLOROTHIAZIDE IN DOSAGE FORM4,4'-(DIPHENYLMETHANE-4,4'-DIYLDINITRILO)DIPENTAN-2-ONE AND 4,4'-(DIPHENYLETHER-4,4'-DIYLDINITRILO)DIPENTAN-2-ONE LIGANDS AND THEIR Ni(II), Cu(II) COMPLEXES: SYNTHESIS, CHARACTERIZATION, DNA CLEAVAGE STUDIES índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Revista

Articulo

Indicadores

Links relacionados

Compartir


Journal of the Chilean Chemical Society

versión On-line ISSN 0717-9707

Resumen

CESPEDES, FRANCISCO  y  PADILLA-CAMPOS, LUIS. THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS. J. Chil. Chem. Soc. [online]. 2012, vol.57, n.1, pp.1022-1028. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072012000100015.

A theoretical study of the adsorption of molecular oxygen on small bimetallic KmCun (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 LimCun (m, n ≤ 4) clusters. The study of the O2-KmCun 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 LimCun clusters in a previous study. However, the global reactivity towards O2 was higher in KmCun than in LimCun clusters.

Palabras clave : alkali-copper cluster; O2 adsorption; quantum chemical calculations.

        · texto en Inglés     · Inglés ( pdf )

 

Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons