A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

Jiao, Yan, Du, Aijun, Zhu, Zhonghua, Rudolph, Victor, & Smith, Sean C. (2010) A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes. Journal of Materials Chemistry, 20(46), p. 10426.

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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, N2 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 N2.

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ID Code: 61140
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/c0jm01416h
ISSN: 1364-5501
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2010 The Royal Society of Chemistry
Deposited On: 08 Jul 2013 02:26
Last Modified: 19 Jul 2013 01:46

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