Density Functional Theory Study of the CO Adsorption on Ni4M (M= Mo, Sc, and Y) Nanoclusters

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.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research