Catalytic cleavage of CO2 on bimetallic Ni4M (M = Ni, Mo, Sc, and Y) nanoclusters: A DFT study

Abstract

The chemisorption of CO2 molecule on metal clusters Ni4M (M = Ni, Mo, Sc, and Y) has been investigated by Density Functional Theory (DFT). The calculated adsorption energies were in the order of −73.3 kcal/mol and between −9.1 and −41 kcal/mol for pure Ni5 cluster and bimetallic clusters, respectively. Investigation of HOMO-LUMO energy gap in all complexes showed that the charge transfer occurs from the metallic clusters to the CO2 molecule. The rate constant kTST for the dissociation of CO2 molecule on the metal clusters under various pathways has been calculated. The Ni4Mo cluster acts as an inhibitor while the other metal clusters act as promoters.

Keywords

• Metallic cluster
• Adsorption energy
• CO2 adsorption
• CO2 dissociation
• Activation energy