Current time in Korea 11:41 Nov 29 (Sun) Year 2020 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 10
BKCSDE 33(10)
October 20, 2012 

A DFT Study on CO2 Interaction with a BN Nano-Cage
Mohammad T. Baei, Ali Ahmadi Peyghan*, Zargham Bagheri
Ab initio, Carbon dioxide, Boron nitride nano-cage, DFT, B3LYP
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.
3338 - 3342
Full Text