CIVILICA We Respect the Science
Publisher of Iranian Journals and Conference Proceedings
Paper
title

DFT Study Of CO2 Adsorption On Ni4M (M=Sc, and Y) Nano-Cluster

Credit to Download: 1 | Page Numbers 7 | Abstract Views: 24
Year: 2018
COI code: IRCCE05_136
Paper Language: English

How to Download This Paper

For Downloading the Fulltext of CIVILICA papers please visit the orginal Persian Section of website.

Authors DFT Study Of CO2 Adsorption On Ni4M (M=Sc, and Y) Nano-Cluster

  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

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

Perma Link

https://www.civilica.com/Paper-IRCCE05-IRCCE05_136.html
COI code: IRCCE05_136

how to cite to this paper:

If you want to refer to this article in your research, you can easily use the following in the resources and references section:
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)
Second and more: (Hanafi; Pangh; Ghaemi & Sadani, 2018)
For a complete overview of how to citation please review the following CIVILICA Guide (Citation)

Scientometrics

The University/Research Center Information:
Type: Azad University
Paper No.: 3135
in University Ranking and Scientometrics the Iranian universities and research centers are evaluated based on scientific papers.

Research Info Management

Export Citation info of this paper to research management softwares

New Related Papers

Iran Scientific Advertisment Netword

Share this paper

WHAT IS COI?

COI is a national code dedicated to all Iranian Conference and Journal Papers. the COI of each paper can be verified online.