The nature of small molecules adsorbed on defective carbon nanotubes

The nature of small molecules adsorbed on defective carbon nanotubes

In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H2O, CH4 and NH3 onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorpt...

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Main Authors: Danhui Li, Fengting Wang, Zhiyuan Zhang, Wanrun Jiang, Yu Zhu, Zhigang Wang, Rui-Qin Zhang
Format: Article
Language:English
Published: The Royal Society 2019-08-01
Series:Royal Society Open Science
Subjects:
physical adsorption
chemical adsorption
defective carbon nanotube
gas molecule
Online Access:https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.190727
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spelling doaj-5282da6e191348a1bc769ec9fe085ea62020-11-25T03:57:37ZengThe Royal SocietyRoyal Society Open Science2054-57032019-08-016810.1098/rsos.190727190727The nature of small molecules adsorbed on defective carbon nanotubesDanhui LiFengting WangZhiyuan ZhangWanrun JiangYu ZhuZhigang WangRui-Qin ZhangIn this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H2O, CH4 and NH3 onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorption (PA). While PA processes are common for all molecules, CA could be further achieved by the polar molecule NH3, whose lone-pair electrons makes it easier to be bonded with the defective nanotube. Our systematic work could contribute to the understanding on intermolecular interactions and the design of future molecular detectors.https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.190727physical adsorptionchemical adsorptiondefective carbon nanotubegas molecule
collection DOAJ
language English
format Article
sources DOAJ
author Danhui Li
Fengting Wang
Zhiyuan Zhang
Wanrun Jiang
Yu Zhu
Zhigang Wang
Rui-Qin Zhang
spellingShingle Danhui Li
Fengting Wang
Zhiyuan Zhang
Wanrun Jiang
Yu Zhu
Zhigang Wang
Rui-Qin Zhang
The nature of small molecules adsorbed on defective carbon nanotubes
Royal Society Open Science
physical adsorption
chemical adsorption
defective carbon nanotube
gas molecule
author_facet Danhui Li
Fengting Wang
Zhiyuan Zhang
Wanrun Jiang
Yu Zhu
Zhigang Wang
Rui-Qin Zhang
author_sort Danhui Li
title The nature of small molecules adsorbed on defective carbon nanotubes
title_short The nature of small molecules adsorbed on defective carbon nanotubes
title_full The nature of small molecules adsorbed on defective carbon nanotubes
title_fullStr The nature of small molecules adsorbed on defective carbon nanotubes
title_full_unstemmed The nature of small molecules adsorbed on defective carbon nanotubes
title_sort nature of small molecules adsorbed on defective carbon nanotubes
publisher The Royal Society
series Royal Society Open Science
issn 2054-5703
publishDate 2019-08-01
description In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H2O, CH4 and NH3 onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorption (PA). While PA processes are common for all molecules, CA could be further achieved by the polar molecule NH3, whose lone-pair electrons makes it easier to be bonded with the defective nanotube. Our systematic work could contribute to the understanding on intermolecular interactions and the design of future molecular detectors.
topic physical adsorption
chemical adsorption
defective carbon nanotube
gas molecule
url https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.190727
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