A DFT study on CO 2 interaction with a BN nano-cage

Abstract

Covalent functionalization of a B 12N 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 12N 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 12N 12 properties for further purifications and applications. © 2005 KCSNET.