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Title
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Si-doped graphene: A promising metal-free catalyst for oxidation of SO2
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Type
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JournalPaper
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Keywords
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DFT; SO2; oxidation; Si-doped graphene; adsorption
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Abstract
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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 9.5 kcal/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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Researchers
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(Third Researcher), (Second Researcher), Mehdi D. Esrafili (First Researcher)
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