Density functional theory study of the CO adsorption on Ni4M (M = Mo, Sc, and Y) nanoclusters

• Published in: Computational and theoretical chemistry 2019-05, Vol.1155, p.47-55
• Main Authors: Pangh, Abdolhakim, Behzadi, Hadi, Ghaemi, Mehdi, Sadani, Sepideh
• Format: Article
• Language: English
• Subjects: Adsorption energy; CO adsorption; HOMO-LUMO gap; Metallic cluster
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2019.03.024

[Display omitted] •Doping the Ni5 clusters by Mo, Sc, and Y atoms, changes the HLG and consequently changes the reactivity of clusters.•Adsorption of the CO molecule on the Ni4M (M = Mo, Sc, and Y) clusters via carbon atom are more favored.•CO binds stronger to Ni4MO cluster rather than Ni4Sc and Ni4Y cluster. 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.