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

• Published in: Journal of structural chemistry Vol. 61; no. 3; pp. 344 - 353
• Main Authors: Ashraf, M. A., Liu, Z., Peng, W. -X., Najafi, M.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.03.2020; Springer Nature B.V
• Subjects: Atomic; Atomic/Molecular Structure and Spectra; Catalysts; Chemistry; Chemistry and Materials Science; Deactivation; Inorganic Chemistry; Molecular; Optical and Plasma Physics; Oxidation; Physical Chemistry; Scandium; Solid State Physics; oxidation; cobalt; DFT; mechanism; catalyst; nanocage
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476620030026

The oxidation of CH 2 and SO molecules on Sc- (Sc-C 52 , Sc-B 26 N 26 ) and Co-nanocages (Co-C 72 and Co-B 36 N 36 ) are investigated. Results show that the Sc- and Co-nanocages can oxidize the CH 2 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 OCH 2 and SO 2 molecules on Sc and Co atoms of Sc-C 52 , Sc-B 26 N 26 , Co-C 72 , and Co-B 36 N 36 can significantly deactivate the studied catalysts. In the ER mechanism, two OCH 2 and two SO 2 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-C 52 , Sc-B 26 N 26 , Co-C 72 , and Co-B 36 N 36 are proposed as highly efficient catalysts to oxidize the CH 2 and SO molecules.