Gas storage of simple molecules in boron oxide nanocapsules
Article first published online: 21 MAY 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 20, pages 2319–2332, 15 October 13
How to Cite
How to cite this article: Int. J. Quantum Chem. 2013, 113, 2319–2332. DOI: 10.1002/qua.24456, , ,
- Issue published online: 6 SEP 2013
- Article first published online: 21 MAY 2013
- Manuscript Accepted: 28 MAR 2013
- Manuscript Revised: 20 MAR 2013
- Manuscript Received: 28 JAN 2013
- Isfahan University of Technology's research council
- boron oxide;
- Monte Carlo;
The capability of the B20O30 nanocapsule to store H2, N2, CO, CO2, NH3, CH4, and Cl2 molecules on the outer surface and inside of the cage was investigated using Monte Carlo simulations, long-range and dispersion corrected density functional theory, and Møller–Plesset second-order perturbation theory. Also, Monte Carlo simulations were employed to investigate the adsorption behavior of larger number of guest molecules inserted into and onto the larger B80O120 and B20O30@B80O120 cages. Absolute localized molecular orbitals energy decomposition analysis was used to describe the nature of intermolecular interactions in these endohedral and exohedral complexes. It is found that the hydrogen and ammonia gases are diffused to the inside of spherical B20O30 capsule, while other guest molecules prefer to interact with the outer surface of spherical and pyramidal capsules. For B80O120, up to 26 H2 and 11–14 N2, CO, CO2, NH3, and CH4 molecules are stored inside the capsule. The residual molecules are adsorbed on the outer surface of nanocapsule. © 2013 Wiley Periodicals, Inc.