An ab initio study on gas sensing properties of graphene and Si-doped graphene

Zou, Y., Li, F., Zhu, Z. H., Zhao, M. W., Xu, X. G. and Su, X. Y. (2011) An ab initio study on gas sensing properties of graphene and Si-doped graphene. European Physical Journal B, 81 4: 475-479. doi:10.1140/epjb/e2011-20225-8


Author Zou, Y.
Li, F.
Zhu, Z. H.
Zhao, M. W.
Xu, X. G.
Su, X. Y.
Title An ab initio study on gas sensing properties of graphene and Si-doped graphene
Journal name European Physical Journal B   Check publisher's open access policy
ISSN 1434-6028
1434-6036
Publication date 2011-06
Sub-type Article (original research)
DOI 10.1140/epjb/e2011-20225-8
Volume 81
Issue 4
Start page 475
End page 479
Total pages 5
Place of publication Heidelberg, Germany
Publisher Springer
Collection year 2012
Language eng
Formatted abstract
In order to exploit the potential applications of graphene as gas sensors, the adsorptions of a series of small gas molecules (such as CO, O2, NO2 and H2O) on pristine graphene (PG) and Si-doped graphene (SiG) have been investigated by ab initio calculations. Our results indicate that the electronic properties of PG are sensitive to O2 and NO2 molecules, but not changed much by the adsorption of CO and H2O molecules. Compared with PG, SiG is much more reactive in the adsorption of CO, O2, NO2 and H2O. The strong interactions between SiG and the adsorbed molecules induce dramatic changes to the electronic properties of SiG. Therefore, we suggest that SiG could be a good gas sensor for CO, O2, NO2 and H2O.
Keyword Walled carbon nanotubes
Molecule adsorption
NO2
Systems
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2012 Collection
 
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