COI code: IRCCE05_136
Paper Language: English
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Authors DFT Study Of CO2 Adsorption On Ni4M (M=Sc, and Y) Nano-ClusterAlireza 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
Abstract: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
Keywords:DFT, CO2 Adsorption, Interaction Energy, Metallic Cluster, Reaction Mechanism
COI code: IRCCE05_136
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Hanafi, Alireza; Abdolhakim Pangh; Mehdi Ghaemi & Sepideh Sadani, 2018, DFT Study Of CO2 Adsorption On Ni4M (M=Sc, and Y) Nano-Cluster, The 5th National Conference on Advanced Research in Chemistry and Chemistry, تهران, موسسه آموزش عالي نيكان, https://www.civilica.com/Paper-IRCCE05-IRCCE05_136.htmlInside the text, wherever referred to or an achievement of this article is mentioned, after mentioning the article, inside the parental, the following specifications are written.
First Time: (Hanafi, Alireza; Abdolhakim Pangh; Mehdi Ghaemi & Sepideh Sadani, 2018)
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Type: Azad University
Paper No.: 3157
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