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http://dx.doi.org/10.5012/bkcs.2012.33.10.3338

A DFT Study on CO2 Interaction with a BN Nano-Cage  

Baei, Mohammad T. (Department of Chemistry, Azadshahr Branch, Islamic Azad University)
Peyghan, Ali Ahmadi (Young Researchers Club, Islamic Azad University)
Bagheri, Zargham (Physics Group, Science department, Islamic Azad University)
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.10, 2012 , pp. 3338-3342 More about this Journal
Abstract
Covalent functionalization of a $B_{12}N_{12}$ nano-cage with $CO_2$ molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, $CO_2$ preferably tends to perform [2+2] addition on B-N bonds of the cluster which are shared between six-membered and four-membered rings, releasing energy of 14.99 kcal/mol for adsorption of the first $CO_2$ and of 15.45 kcal/mol for the second one (per each molecule). On the basis of calculated density of states, we have found that the electronic properties of the physisorbed $B_{12}N_{12}$ by $CO_2$ have not changed, while slight changes have been predicted in the functionalized cases. Present results might be helpful to provide an effective way to modify the $B_{12}N_{12}$ properties for further purifications and applications.
Keywords
Ab initio; Carbon dioxide; Boron nitride nano-cage; DFT; B3LYP;
Citations & Related Records
Times Cited By KSCI : 6  (Citation Analysis)
Times Cited By Web Of Science : 0  (Related Records In Web of Science)
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