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Title
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A DFT study on SO3 capture and activation over Si- or Al-doped graphene
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Type
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JournalPaper
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Keywords
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DFT; SO3 dissociation; Si-doped graphene; Al-doped graphene
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Abstract
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This study reports the adsorption and favorable reaction mechanism of SO3 reduction by CO molecule over Si- or Al-doped graphene using DFT calculations. The adsorption energy of the most stable configuration of SO3 is calculated to be about -103 and -124 kcal/mol over the Si- and Al-doped graphene, respectively. The SO3 reduction over these surfaces proceeds through the following elementary steps (a) SO3 → SO2 + Oads and (b) Oads + CO → CO2. The estimated activation energy (Eact) for the dissociation of SO3 over the Si-doped graphene is about 9 kcal/mol smaller than that on the Al-doped graphene.
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Researchers
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(Third Researcher), (Second Researcher), Mehdi D. Esrafili (First Researcher)
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