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Gas storage of simple molecules in boron oxide nanocapsules
Author(s) -
Zamani Mehdi,
Dabbagh Hossein A.,
Farrokhpour Hossein
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24456
Subject(s) - nanocapsules , boron , molecule , boron oxide , simple (philosophy) , nanotechnology , oxide , chemistry , materials science , chemical engineering , organic chemistry , nanoparticle , engineering , philosophy , epistemology
The capability of the B 20 O 30 nanocapsule to store H 2 , N 2 , CO, CO 2 , NH 3 , CH 4 , and Cl 2 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 B 80 O 120 and B 20 O 30 @B 80 O 120 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 B 20 O 30 capsule, while other guest molecules prefer to interact with the outer surface of spherical and pyramidal capsules. For B 80 O 120 , up to 26 H 2 and 11–14 N 2 , CO, CO 2 , NH 3 , and CH 4 molecules are stored inside the capsule. The residual molecules are adsorbed on the outer surface of nanocapsule. © 2013 Wiley Periodicals, Inc.