Theoretical investigation of the adsorption of oxygen on small bimetallic LimCun (m,n ≤ 4) clusters

A theoretical study of the adsorption of molecular oxygen on small bimetallic Li_mCu_n (m, n ≤ 4) clusters was carried out using density functional methods, and it was compared with the adsorption of O₂ on copper (Cu_n, n ≤ 8) clusters. The study of O₂‐Li_mCu_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 7.9 to 51 kcal/mol were found, which represented values over 30% to those calculated for the adsorption of O₂ on copper clusters in a previous study. Thus, the reactivity of molecular oxygen on bimetallic clusters is more favorable with high tendency being in favor of the dissociation of the O₂ molecule. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009