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

Covalent functionalization of a B12N12 nano-cage with CO2 molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, CO2 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 CO2 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 B12N12 by CO2 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 B12N12 properties for further purifications and applications.