CH2 and SO oxidation on surfaces of scandium-doped nanocages and cobalt-doped nanocages: A DFT investigation

Abstract

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.