A density functional theory study of CO2 and N-2 adsorption on aluminium nitride single walled nanotubes

Jiao, Yan, Du, Aijun, Zhu, Zhonghua, Rudolph, Victor and Smith, Sean C. (2010) A density functional theory study of CO2 and N-2 adsorption on aluminium nitride single walled nanotubes. Journal of Materials Chemistry, 20 46: 10426-10430. doi:10.1039/c0jm01416h


Author Jiao, Yan
Du, Aijun
Zhu, Zhonghua
Rudolph, Victor
Smith, Sean C.
Title A density functional theory study of CO2 and N-2 adsorption on aluminium nitride single walled nanotubes
Journal name Journal of Materials Chemistry   Check publisher's open access policy
ISSN 0959-9428
1364-5501
Publication date 2010-12-01
Year available 2010
Sub-type Article (original research)
DOI 10.1039/c0jm01416h
Open Access Status Not Open Access
Volume 20
Issue 46
Start page 10426
End page 10430
Total pages 5
Place of publication Cambridge, England, U.K.
Publisher Royal Society of Chemistry
Language eng
Abstract Strong binding of isolated carbon dioxide (CO2) on aluminium nitride (AlN) single walled nanotubes is verified using two different functionals. Two optimized configurations corresponding to physisorption and chemisorption are linked by a low energy barrier, such that the chemisorbed state is accessible and thermodynamically favored at low temperatures. In contrast, N-2 is found only to form a physisorbed complex with the AlN nanotube, suggesting the potential application of aluminium nitride based materials for CO2 fixation. The effect of nanotube diameter on gas adsorption properties is also discussed. The diameter is found to have an important effect on the chemisorption of CO2, but has little effect on the physisorption of either CO2 or N-2.
Keyword CARBON-DIOXIDE
WAVE-FUNCTIONS
ENERGY
MOLECULES
SOLIDS
GAS
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID LE0882357
Institutional Status UQ
Additional Notes Received 12th May 2010, Accepted 24th August 2010

 
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Created: Sun, 05 Dec 2010, 10:07:27 EST