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Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach

Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H(2)S as well SO(2) gaseous molecules at the surfaces of Be(12)O(12) and Mg(12)O(12) nano-cages. The results show that a Mg(12)O(12) nano-cage is a better sorbent than a Be(12)...

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Autores principales: Badran, H. M., Eid, Kh. M., Baskoutas, Sotirios, Ammar, H. Y.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9143161/
https://www.ncbi.nlm.nih.gov/pubmed/35630981
http://dx.doi.org/10.3390/nano12101757
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author Badran, H. M.
Eid, Kh. M.
Baskoutas, Sotirios
Ammar, H. Y.
author_facet Badran, H. M.
Eid, Kh. M.
Baskoutas, Sotirios
Ammar, H. Y.
author_sort Badran, H. M.
collection PubMed
description Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H(2)S as well SO(2) gaseous molecules at the surfaces of Be(12)O(12) and Mg(12)O(12) nano-cages. The results show that a Mg(12)O(12) nano-cage is a better sorbent than a Be(12)O(12) nano-cage for the considered gases. Moreover, the ability of SO(2) gas to be adsorbed is higher than that of H(2)S gas. The HOMO–LUMO gap (E(g)) of Be(12)O(12) nano-cage is more sensitive to SO(2) than H(2)S adsorption, while the E(g) value of Mg(12)O(12) nano-cage reveals higher sensitivity to H(2)S than SO(2) adsorption. The molecular dynamic calculations show that the H(2)S molecule cannot be retained at the surface of a Be(12)O(12) nano-cage within 300–700 K and cannot be retained on a Mg(12)O(12) nano-cage at 700 K, while the SO(2) molecule can be retained at the surfaces of Be(12)O(12) and Mg(12)O(12) nano-cages up to 700 K. Moreover, the thermodynamic calculations indicate that the reactions between H(2)S as well SO(2) with Be(12)O(12) and Mg(12)O(12) nano-cages are exothermic. Our results suggest that we can use Be(12)O(12) and Mg(12)O(12) nano-cages as sorbents as well as sensors for H(2)S and SO(2) gases.
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spelling pubmed-91431612022-05-29 Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach Badran, H. M. Eid, Kh. M. Baskoutas, Sotirios Ammar, H. Y. Nanomaterials (Basel) Article Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H(2)S as well SO(2) gaseous molecules at the surfaces of Be(12)O(12) and Mg(12)O(12) nano-cages. The results show that a Mg(12)O(12) nano-cage is a better sorbent than a Be(12)O(12) nano-cage for the considered gases. Moreover, the ability of SO(2) gas to be adsorbed is higher than that of H(2)S gas. The HOMO–LUMO gap (E(g)) of Be(12)O(12) nano-cage is more sensitive to SO(2) than H(2)S adsorption, while the E(g) value of Mg(12)O(12) nano-cage reveals higher sensitivity to H(2)S than SO(2) adsorption. The molecular dynamic calculations show that the H(2)S molecule cannot be retained at the surface of a Be(12)O(12) nano-cage within 300–700 K and cannot be retained on a Mg(12)O(12) nano-cage at 700 K, while the SO(2) molecule can be retained at the surfaces of Be(12)O(12) and Mg(12)O(12) nano-cages up to 700 K. Moreover, the thermodynamic calculations indicate that the reactions between H(2)S as well SO(2) with Be(12)O(12) and Mg(12)O(12) nano-cages are exothermic. Our results suggest that we can use Be(12)O(12) and Mg(12)O(12) nano-cages as sorbents as well as sensors for H(2)S and SO(2) gases. MDPI 2022-05-21 /pmc/articles/PMC9143161/ /pubmed/35630981 http://dx.doi.org/10.3390/nano12101757 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Badran, H. M.
Eid, Kh. M.
Baskoutas, Sotirios
Ammar, H. Y.
Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach
title Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach
title_full Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach
title_fullStr Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach
title_full_unstemmed Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach
title_short Mg(12)O(12) and Be(12)O(12) Nanocages as Sorbents and Sensors for H(2)S and SO(2) Gases: A Theoretical Approach
title_sort mg(12)o(12) and be(12)o(12) nanocages as sorbents and sensors for h(2)s and so(2) gases: a theoretical approach
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9143161/
https://www.ncbi.nlm.nih.gov/pubmed/35630981
http://dx.doi.org/10.3390/nano12101757
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