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Issue 46, 2010
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A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

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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, 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.

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

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Publication details

The article was received on 12 May 2010, accepted on 24 Aug 2010 and first published on 04 Oct 2010


Article type: Paper
DOI: 10.1039/C0JM01416H
J. Mater. Chem., 2010,20, 10426-10430

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

    Y. Jiao, A. Du, Z. Zhu, V. Rudolph and S. C. Smith, J. Mater. Chem., 2010, 20, 10426
    DOI: 10.1039/C0JM01416H

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