Journal of the Chilean Chemical Society
version ISSN 0717-9707
CESPEDES, FRANCISCO and 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. doi: 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.
Keywords : alkali-copper cluster; O2 adsorption; quantum chemical calculations.