Adsorption of Carbon Dioxide and Nitrogen on Single-Layer Aluminum Nitride Nanostructures Studied by Density Functional Theory

作者:Jiao Yan; Du Aijun; Zhu Zhonghua; Rudolph Victor; Smith Sean C
来源:Journal of Physical Chemistry C, 2010, 114(17): 7846-7849.
DOI:10.1021/jp911419k

摘要

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 CO(2) 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 CO(2) 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 CO(2) adsorptive materials, suggesting the potential for application of aluminum nitride nanostructures for carbon dioxide capture and storage.

  • 出版日期2010-5-6