A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO 2

The catalytic degradation of 1,2-dichloroethane (DCE) at CeO 2 (111) have been investigated by periodic density functional theory calculations corrected by on-site Coulomb interactions, and the surface oxygen vacancies were found to be important by providing the adsorption sites as well as charge transfer to favor the C–Cl bond breaking.