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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2019-08-01
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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 |
work_keys_str_mv |
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