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A theoretical study of the adsorption of molecular oxygen on small bimetallic K m Cu n (m, n ≤ 4 and m, n=1,12) clusters was carried out using density functional methods, and compared with the adsorption of O 2 on bimetallic Li m Cu n (m, n ≤ 4) clusters. The study of the O 2 -K m Cu 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, whichdoi:10.4067/s0717-97072012000100015 fatcat:uvwudcnsebhk5oxq5aqxfa42cy