CH2 and SO Oxidation on Surfaces of Scandium-Doped Nanocages and Cobalt-Doped Nanocages: A DFT Investigation

The oxidation of CH2 and SO molecules on Sc- (Sc-C52, Sc-B26N26) and Co-nanocages (Co-C72 and Co-B36N36) are investigated. Results show that the Sc- and Co-nanocages can oxidize the CH2 and SO molecules through Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. Results indicate that in the ER mechanism, intermediates are more stable than those in the LH mechanism by 1.9 kcal/mol. In the LH mechanism, the irretrievable adsorption of OCH2 and SO2 molecules on Sc and Co atoms of Sc-C52, Sc-B26N26, Co-C72, and Co-B36N36 can significantly deactivate the studied catalysts. In the ER mechanism, two OCH2 and two SO2 molecules are created at a normal temperature. Results indicate that in the ER mechanism, barrier energies are lower than those in the LH mechanism by 2.5 kcal/mol. Finally, Sc-C52, Sc-B26N26, Co-C72, and Co-B36N36 are proposed as highly efficient catalysts to oxidize the CH2 and SO molecules.