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Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs

DFT-D3 calculations were carried out to investigate interaction of H(2)S and CH(4) between numerous functionalized CNTs (f-CNTs), including hydroxyl, carboxyl, and cyclodextrin groups as potential candidates for selective adsorption and elimination of toxic pollutants. It was found that pristine CNT...

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Autores principales: Darvish Ganji, Masoud, Kiyani, Hadis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6650489/
https://www.ncbi.nlm.nih.gov/pubmed/31337798
http://dx.doi.org/10.1038/s41598-019-46816-2
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author Darvish Ganji, Masoud
Kiyani, Hadis
author_facet Darvish Ganji, Masoud
Kiyani, Hadis
author_sort Darvish Ganji, Masoud
collection PubMed
description DFT-D3 calculations were carried out to investigate interaction of H(2)S and CH(4) between numerous functionalized CNTs (f-CNTs), including hydroxyl, carboxyl, and cyclodextrin groups as potential candidates for selective adsorption and elimination of toxic pollutants. It was found that pristine CNTs as well as nanotube surface of functionalized CNTs cannot stably adsorb the H(2)S molecule (adsorption energy of −0.17 eV). However, H(2)S adsorption was significantly enhanced with different magnitudes upon the functionalization of CNT. For f-CNTs, H(2)S adsorption was accompanied by releasing energies in the range between −0.34 to −0.54 eV where the upper limit of this range belongs to the cyclodextrin-functionalized CNT (CD-CNT) as the consequence of the existence of both dispersion and electrostatic interactions between the adsorbate and substrate. Findings also demonstrated a significantly weaker interaction between CH(4) and CD-CNT in comparison to the H(2)S molecule with adsorption energy of −0.14 eV. Electronic properties of the selected substrates revealed no significant changes in the inherent electronic properties of the CNTs after functionalizing and adsorbing the gas molecules. Moreover, DFTB-MD simulation demonstrated high adsorption capacity as well as CD-CNT ability for H(2)S molecules against the CH(4) one under ambient condition.
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spelling pubmed-66504892019-07-29 Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs Darvish Ganji, Masoud Kiyani, Hadis Sci Rep Article DFT-D3 calculations were carried out to investigate interaction of H(2)S and CH(4) between numerous functionalized CNTs (f-CNTs), including hydroxyl, carboxyl, and cyclodextrin groups as potential candidates for selective adsorption and elimination of toxic pollutants. It was found that pristine CNTs as well as nanotube surface of functionalized CNTs cannot stably adsorb the H(2)S molecule (adsorption energy of −0.17 eV). However, H(2)S adsorption was significantly enhanced with different magnitudes upon the functionalization of CNT. For f-CNTs, H(2)S adsorption was accompanied by releasing energies in the range between −0.34 to −0.54 eV where the upper limit of this range belongs to the cyclodextrin-functionalized CNT (CD-CNT) as the consequence of the existence of both dispersion and electrostatic interactions between the adsorbate and substrate. Findings also demonstrated a significantly weaker interaction between CH(4) and CD-CNT in comparison to the H(2)S molecule with adsorption energy of −0.14 eV. Electronic properties of the selected substrates revealed no significant changes in the inherent electronic properties of the CNTs after functionalizing and adsorbing the gas molecules. Moreover, DFTB-MD simulation demonstrated high adsorption capacity as well as CD-CNT ability for H(2)S molecules against the CH(4) one under ambient condition. Nature Publishing Group UK 2019-07-23 /pmc/articles/PMC6650489/ /pubmed/31337798 http://dx.doi.org/10.1038/s41598-019-46816-2 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Darvish Ganji, Masoud
Kiyani, Hadis
Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs
title Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs
title_full Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs
title_fullStr Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs
title_full_unstemmed Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs
title_short Molecular simulation of efficient removal of H(2)S pollutant by cyclodextrine functionalized CNTs
title_sort molecular simulation of efficient removal of h(2)s pollutant by cyclodextrine functionalized cnts
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6650489/
https://www.ncbi.nlm.nih.gov/pubmed/31337798
http://dx.doi.org/10.1038/s41598-019-46816-2
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