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- W2998053314 abstract "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." @default.
- W2998053314 created "2020-01-10" @default.
- W2998053314 creator A5045936239 @default.
- W2998053314 creator A5055840821 @default.
- W2998053314 creator A5079695703 @default.
- W2998053314 creator A5086550972 @default.
- W2998053314 date "2020-04-01" @default.
- W2998053314 modified "2023-10-17" @default.
- W2998053314 title "Manganese-doped nanocages (B38N38 and C76) and titanium-doped nanocages (C48 and B24N24) as effective catalysts to oxidize the NO2 and ClO molecules" @default.
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