The nature of small molecules adsorbed on defective carbon nanotubes

Danhui Li; Fengting Wang; Zhiyuan Zhang; Wanrun Jiang; Yu Zhu; Zhigang Wang; Rui-Qin Zhang

doi:10.1098/rsos.190727

The nature of small molecules adsorbed on defective carbon nanotubes

Danhui Li, Fengting Wang, Zhiyuan Zhang, Wanrun Jiang, Yu Zhu, Zhigang Wang^*, Rui-Qin Zhang^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

7 Citations (Scopus)

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Abstract

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.

Original language	English
Article number	190727
Journal	Royal Society Open Science
Volume	6
Issue number	8
Online published	14 Aug 2019
DOIs	https://doi.org/10.1098/rsos.190727
Publication status	Published - 2019

Research Keywords

Chemical adsorption
Defective carbon nanotube
Gas molecule
Physical adsorption

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This full text is made available under CC-BY 4.0. https://creativecommons.org/licenses/by/4.0/

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abstract = "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.",

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AU - Li, Danhui

AU - Wang, Fengting

AU - Zhang, Zhiyuan

AU - Jiang, Wanrun

AU - Zhu, Yu

AU - Wang, Zhigang

AU - Zhang, Rui-Qin

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - Chemical adsorption

KW - Defective carbon nanotube

KW - Gas molecule

KW - Physical adsorption

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DO - 10.1098/rsos.190727

M3 - RGC 21 - Publication in refereed journal

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SN - 2054-5703

VL - 6

JO - Royal Society Open Science

JF - Royal Society Open Science

IS - 8

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The nature of small molecules adsorbed on defective carbon nanotubes

Abstract

Research Keywords

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