Theoretical investigation of the adsorption of oxygen on small copper clusters

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

“…Finally, in both systems (Li m Cu n O 2 and Cu n O 2 ), the molecular oxygen adsorption produces systems that tend to preserve a high symmetry of the adsorption system. This latter behavior has also been found for the adsorption of oxygen, atomic and molecular, and CO on copper clusters as recently reported 17, 18, 32. Therefore, the tendency is toward maintaining a high symmetry of the adsorption system.…”

“…Our theoretical study on the reactivity of the adsorption of molecular oxygen on copper clusters showed that the molecular adsorption is strongly size selective, indicating that the clusters with an odd number of copper atoms show high reactivity with high adsorption energy 18. In addition, the values of the calculated adsorption energy and the presence of a charge transfer from the copper cluster to the molecular oxygen confirm that the adsorption is a chemisorption process.…”

Trends in the Reactivity of Molecular O2 with Copper Clusters: Influence of Size and Shape

“…The interaction of CO and O 2 with Cu n clusters with n ≤ 10 atoms and the dissociative chemisorption of H 2 on Cu n clusters of up to 15 atoms have been explored in detail, and a higher reactivity of copper clusters with an odd number of atoms has been reported with few exceptions. [30][31][32][33][34][35][36] As regards mechanistic studies, only the dissociation of H 2 O on Cu 7 37 and the mechanism of CO oxidation on Cu 6 and Cu 7 clusters 38 have been reported in the literature.We present now a systematic theoretical study of O 2 adsorption and dissociation on Cu n clusters with n=3-8, 13, and 38 atoms, this last model being considered here the size limit between clusters and nanoparticles. Different modes of adsorption of molecular O 2 have been considered for each atomicity of the copper clusters, and the transition states for dissociation of the O-O bond have been calculated with the objective of finding a trend with particle size in the reactivity of copper clusters.…”

“…The interaction of CO and O 2 with Cu n clusters with n ≤ 10 atoms and the dissociative chemisorption of H 2 on Cu n clusters of up to 15 atoms have been explored in detail, and a higher reactivity of copper clusters with an odd number of atoms has been reported with few exceptions. [30][31][32][33][34][35][36] As regards mechanistic studies, only the dissociation of H 2 O on Cu 7 37 and the mechanism of CO oxidation on Cu 6 and Cu 7 clusters 38 have been reported in the literature.…”

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

“…In addition, the basic properties of metal clusters are believed to be an important link in understanding the fundamental mechanism of catalysis and other chemical transformations [5,6]. Recently, the study of adsorption of gases on clusters of noble and transition metals was carried out [7][8][9][10][11][12][13][14][15][16][17][18][19]. The effect of catalytic promotion is an interesting, but unanswered question related to the properties of impurities, such as alkali atoms on metal surfaces.…”