Resumen de Theoretical study of the adsorption of oxygen on small bimetallic k cu (m, n ≤ 4 andm, n=1, 12) clusters
Francisco Céspedes, Luis Padilla-campos
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.
