Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs

Abstract DFT-D3 calculations were carried out to investigate interaction of H2S and CH4 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 pristin...

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Autores principales:	Masoud Darvish Ganji, Hadis Kiyani
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/bc44b550808f454e84793743b48c3eef
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spelling	oai:doaj.org-article:bc44b550808f454e84793743b48c3eef2021-12-02T16:07:53ZMolecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs10.1038/s41598-019-46816-22045-2322https://doaj.org/article/bc44b550808f454e84793743b48c3eef2019-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-46816-2https://doaj.org/toc/2045-2322Abstract DFT-D3 calculations were carried out to investigate interaction of H2S and CH4 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 H2S molecule (adsorption energy of −0.17 eV). However, H2S adsorption was significantly enhanced with different magnitudes upon the functionalization of CNT. For f-CNTs, H2S 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 CH4 and CD-CNT in comparison to the H2S 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 H2S molecules against the CH4 one under ambient condition.Masoud Darvish GanjiHadis KiyaniNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-14 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Masoud Darvish Ganji Hadis Kiyani Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs
description	Abstract DFT-D3 calculations were carried out to investigate interaction of H2S and CH4 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 H2S molecule (adsorption energy of −0.17 eV). However, H2S adsorption was significantly enhanced with different magnitudes upon the functionalization of CNT. For f-CNTs, H2S 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 CH4 and CD-CNT in comparison to the H2S 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 H2S molecules against the CH4 one under ambient condition.
format	article
author	Masoud Darvish Ganji Hadis Kiyani
author_facet	Masoud Darvish Ganji Hadis Kiyani
author_sort	Masoud Darvish Ganji
title	Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs
title_short	Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs
title_full	Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs
title_fullStr	Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs
title_full_unstemmed	Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs
title_sort	molecular simulation of efficient removal of h2s pollutant by cyclodextrine functionalized cnts
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/bc44b550808f454e84793743b48c3eef
work_keys_str_mv	AT masouddarvishganji molecularsimulationofefficientremovalofh2spollutantbycyclodextrinefunctionalizedcnts AT hadiskiyani molecularsimulationofefficientremovalofh2spollutantbycyclodextrinefunctionalizedcnts
_version_	1718384681935699968

Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs

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