LAUSR

Abstract The potential of Mn-doped nanocages and Ti-doped nanocages as catalysts to oxidize the NO2 and ClO molecules are examined through theoretical methods. The NO2 oxidation on Mn-doped C76 and Mn-doped B38N38 and ClO oxidation on Ti-doped C48 and Ti-doped B24N24 are investigated. Results showed that NO2 and ClO are oxidized through LH and ER paths on nanocage surfaces. Results showed that Mn-surface-O-NO2-O* and Ti-surface-O-ClO-O* in ER path are more stable than LH path ca 1.4 and 1.8 kcal/mol. Results demonstrated that in LH path one NO3 and ClO2 molecules are released, while in ER path two NO3 and ClO2 molecules are separated. Results displayed that Er of NO3 and ClO2 releasing through ER path are higher than LH path ca −22.4 and −24.2 kcal/mol, respectively. Results showed that Ea of NO3 and ClO2 releasing through ER path are lower than LH path ca 2.8 and 3.7 kcal/mol, respectively. Finally, Mn-doped nanocages and Ti-doped nanocages as effective catalysts are proposed to oxidize the NO2 and ClO molecules.