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Theoretical investigation of the adsorption of oxygen on small bimetallic Li m Cu n ( m , n ≤ 4) clusters
Author(s) -
PadillaCampos Luis
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21954
Subject(s) - bimetallic strip , adsorption , chemistry , copper , dissociation (chemistry) , catalysis , density functional theory , oxygen , molecule , alkali metal , inorganic chemistry , computational chemistry , organic chemistry
A theoretical study of the adsorption of molecular oxygen on small bimetallic Li m Cu n ( m , n ≤ 4) clusters was carried out using density functional methods, and it was compared with the adsorption of O 2 on copper (Cu n , n ≤ 8) clusters. The study of O 2 ‐Li 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 7.9 to 51 kcal/mol were found, which represented values over 30% to those calculated for the adsorption of O 2 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 O 2 molecule. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009