Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 17, Pages 7846-7849Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp911419k
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Funding
- University of Queensland
- Australian Research Council [LE0882357]
- ARC
- Australian Research Council [LE0882357] Funding Source: Australian Research Council
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The adsorption of carbon dioxide and nitrogen molecules on aluminum nitride (AIN) nanostructures has been explored using first-principle computational methods. Optimized configurations corresponding to physisorption and, subsequentially, chemisorption of CO2 are identified, in contrast to N-2, 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.
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