화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.9, 1644-1650, 2014
Ozone Dissociation to Oxygen Affected by Criegee Intermediate
The detailed potential energy surfaces for the reactions of Criegee intermediate (CI, H2COO) and formaldehyde (H2CO) with ozone (O-3) have been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311++G(2d,2p) level of theory, respectively. New alternative reaction mechanisms, to the one previously proposed (J. Phys. Chem. Lett. 2013, 4, 2525) have been found. The lower barrier of the new mechanism shows that it is easy for H2COO + O-3 to dissociate to formaldehyde and oxygen. For the reactions of H2CO with O-3 to produce H2COO and O-2, we find relatively high energy barriers, which makes the ozone dissociation to oxygen unlikely to be catalyzed by CI.