Abstract
In this study, the nondissociative CO adsorption on the bimetallic clusters of Ni4M (M = Mo, Sc, Y) have been investigated using density functional theory. Different adsorption mode are considered and 9 stable Ni4M-CO complex are resulted for each Ni4M nanoclusters. We found that CO adsorption is thermodynamically favorable on the clusters and the average adsorption energies of optimized geometries are −42, −35 and −33 kcal/mol for Ni4Mo, Ni4Sc and Ni4Y clusters, respectively. Also, the maximum adsorption energies are found to be −67, −53 and −47 kcal/mol for Ni4Mo, Ni4Sc and Ni4Y, respectively. The most stable complexes obtained upon interaction of CO with Ni4M mainly arise from C…Ni4M interaction in preference over a O…Ni4M connection. A thorough analysis led to the conclusion that the Ni4Mo has the maximum average value HOMO-LUMO gap HLG and Ni4Y has minimum HLG.
Published Version
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