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
2012 Journal of the Chilean Chemical Society (Print)  
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, which
more » ... were found, which represented values slightly smaller than those calculated for the adsorption of O 2 on Li m Cu n clusters in a previous study. However, the global reactivity towards O 2 was higher in K m Cu n than in Li m Cu n clusters.
doi:10.4067/s0717-97072012000100015 fatcat:uvwudcnsebhk5oxq5aqxfa42cy