Alireza Hanafi - Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr ،Iran
Abdolhakim Pangh - Department of Chemistry, Faculty of Science, Farhangian University, Mashhad, Iran
Mehdi Ghaemi - Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
Sepideh Sadani - Department of Chemistry, Faculty of Science, Islamic Azad University, Gorgan, Iran

In his project adsorption of carbon dioxide with different orientations on Ni4M (M=Sc, and Y) clusters have been investigated. The adsorption energies for three different orientations of Ni4Sc-CO2 are predicted to be 45.52, 32.03 and 11.04 Kcal/mol, while for Ni4Y-CO2 cluster, are in the order of 35.46, 10.03 and 14.83 Kcal/mol. Also, results show that the CO2 molecule has the higher tendency to interact with Sc atoms of the cluster rather than Y atom. The maximum and minimum activation energy in Ni4Sc-CO2 clusters are +22.19 and +4.27 (Kcal. mol-1) respectively and the maximum and minimum activation energy in Ni4Y-CO2 clusters are +20.12 and +5.16 (Kcal. mol-1) respectively. Results of Thermodynamic investigation of CO2 adsorption shows that, for all of the orientations of two metallic clusters, the adsorption process is exothermic

DFT, CO2 Adsorption, Interaction Energy, Metallic Cluster, Reaction Mechanism