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 H O, CH and NH onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorptio...

Full description

Saved in:
Bibliographic Details
Published inRoyal Society open science Vol. 6; no. 8; p. 190727
Main Authors Li, Danhui, Wang, Fengting, Zhang, Zhiyuan, Jiang, Wanrun, Zhu, Yu, Wang, Zhigang, Zhang, Rui-Qin
Format Journal Article
LanguageEnglish
Published England The Royal Society 01.08.2019
Subjects
chemical adsorption
Chemistry
defective carbon nanotube
gas molecule
physical adsorption
physical adsorption
chemical adsorption
defective carbon nanotube
gas molecule
Online AccessGet full text

Cover

More Information
Summary:In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H O, CH and NH 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 NH , 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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
These authors contributed equally to this work.
Electronic supplementary material is available online at https://dx.doi.org/10.6084/m9.figshare.c.4596242.
This article has been edited by the Royal Society of Chemistry, including the commissioning, peer review process and editorial aspects up to the point of acceptance.
ISSN:2054-5703
2054-5703
DOI:10.1098/rsos.190727