Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/115899
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Type: Journal article
Title: Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory
Author: Jiao, Y.
Du, A.
Zhu, Z.
Rudolph, V.
Smith, S.
Citation: The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 2010; 114(17):7846-7849
Publisher: American Chemical Society
Issue Date: 2010
ISSN: 1932-7447
1932-7455
Statement of
Responsibility: 
Yan Jiao, Aijun Du, Zhonghua Zhu, Victor Rudolph and Sean C. Smith
Abstract: The adsorption of carbon dioxide and nitrogen molecules on aluminum nitride (AlN) nanostructures has been explored using first-principle computational methods. Optimized configurations corresponding to physisorption and, subsequentially, chemisorption of CO2 are identified, in contrast to N2, for which only a physisorption structure is found. Transition-state searches imply a low energy barrier between the physisorption and chemisorption states for CO2 such that the latter is accessible and thermodynamically favored at room temperature. The effective binding energy of the optimized chemisorption structure is apparently larger than those for other CO2 adsorptive materials, suggesting the potential for application of aluminum nitride nanostructures for carbon dioxide capture and storage.
Rights: © 2010 American Chemical Society
DOI: 10.1021/jp911419k
Grant ID: http://purl.org/au-research/grants/arc/LE0882357
Appears in Collections:Aurora harvest 8
Chemical Engineering publications

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