Abstract
This study reports favorable reaction mechanisms of SO2 oxidation by molecular O2 over Si-doped graphene by means of DFT calculations. The SO2 oxidation reaction proceeds through the following elementary steps (a) SO2+O2⿿Oads+SO3 and (b) Oads+SO2⿿SO3. It is found that the first and second steps are fulfilled via the Langmuir⿿Hinshelwood (LH) and Eley⿿Rideal (ER) mechanisms, with an activation energy of 4.7 and 9.5kcal/mol, respectively. Results show that the low-cost Si-doped graphene can be used as an efficient catalyst for SO2 oxidation at room temperature.
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