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Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study

Density functional theory calculations are used to study the interaction of uni- and di-molecular CO adsorption with the neutral aromatic magnesium nanoclusters with the centrality of beryllium, magnesium, and calcium Mg16M (M=Be, Mg, and Ca) to examine the potential of these nanomaterials to be use...

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Main Authors: Dehghan, Mahmood Reza, Ahmadi, Sara, Kotena, Zahrabatoul Mosapour
Format: Article
Published: Springer/Plenum Publishers 2021
Subjects:
QD Chemistry
Online Access:http://eprints.um.edu.my/27108/
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spelling my.um.eprints.271082022-03-10T08:50:14Z http://eprints.um.edu.my/27108/ Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study Dehghan, Mahmood Reza Ahmadi, Sara Kotena, Zahrabatoul Mosapour QD Chemistry Density functional theory calculations are used to study the interaction of uni- and di-molecular CO adsorption with the neutral aromatic magnesium nanoclusters with the centrality of beryllium, magnesium, and calcium Mg16M (M=Be, Mg, and Ca) to examine the potential of these nanomaterials to be used as an adsorbent for CO molecule. The current calculations demonstrate that the electronic properties of magnesium nanoclusters were significantly affected by the adsorption of the CO molecule. Our theoretical results illustrate the improvement in the adsorption of CO molecule on the Mg16M with increasing the size of the central atom. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca-CO complex. The DFT calculations prove that the di-molecular adsorptions of CO molecule on three studied complexes are energetic more favorable than their uni-molecular adsorption. The estimated recovery time for Mg16Ca-CO complex illustrated a possible desorption process for the CO molecule from the surface of Mg16Ca. Our finding also revealed the Mg16Ca has the ability to use as a sensor for detection and absorption of CO molecule. Springer/Plenum Publishers 2021-10 Article PeerReviewed Dehghan, Mahmood Reza and Ahmadi, Sara and Kotena, Zahrabatoul Mosapour (2021) Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study. Structural Chemistry, 32 (5). pp. 1949-1960. ISSN 1040-0400, DOI https://doi.org/10.1007/s11224-021-01770-6 <https://doi.org/10.1007/s11224-021-01770-6>. 10.1007/s11224-021-01770-6
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QD Chemistry
spellingShingle QD Chemistry
Dehghan, Mahmood Reza
Ahmadi, Sara
Kotena, Zahrabatoul Mosapour
Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
description Density functional theory calculations are used to study the interaction of uni- and di-molecular CO adsorption with the neutral aromatic magnesium nanoclusters with the centrality of beryllium, magnesium, and calcium Mg16M (M=Be, Mg, and Ca) to examine the potential of these nanomaterials to be used as an adsorbent for CO molecule. The current calculations demonstrate that the electronic properties of magnesium nanoclusters were significantly affected by the adsorption of the CO molecule. Our theoretical results illustrate the improvement in the adsorption of CO molecule on the Mg16M with increasing the size of the central atom. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca-CO complex. The DFT calculations prove that the di-molecular adsorptions of CO molecule on three studied complexes are energetic more favorable than their uni-molecular adsorption. The estimated recovery time for Mg16Ca-CO complex illustrated a possible desorption process for the CO molecule from the surface of Mg16Ca. Our finding also revealed the Mg16Ca has the ability to use as a sensor for detection and absorption of CO molecule.
format Article
author Dehghan, Mahmood Reza
Ahmadi, Sara
Kotena, Zahrabatoul Mosapour
author_facet Dehghan, Mahmood Reza
Ahmadi, Sara
Kotena, Zahrabatoul Mosapour
author_sort Dehghan, Mahmood Reza
title Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
title_short Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
title_full Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
title_fullStr Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
title_full_unstemmed Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
title_sort adsorption behaviors of carbon monoxide (co) over aromatic magnesium nanoclusters: a dft study
publisher Springer/Plenum Publishers
publishDate 2021
url http://eprints.um.edu.my/27108/
_version_ 1735409500497641472
score 13.211869

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