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- W3007726658 endingPage "112766" @default.
- W3007726658 startingPage "112766" @default.
- W3007726658 abstract "Since ethanol plays an important role in many fields of science, the adsorption and reaction mechanism of H2O and C2H4 to produce ethanol over three corrole complexes namely, CorM (M = B, Al, and Ga) have been theoretically studied employing density functional theory. In regard to the stable configuration of both H2O and C2H4 molecules on the CorM (M = B, Al, and Ga) surfaces, two routes for this reaction are considered, in which initially H2O or C2H4 adsorbed at the M/N4 active site of CorMs could participate in the catalytic hydration reaction of ethylene. Subsequently, both routes are studied via Eley–Rideal mechanism. It is predicted that the CorGa-based catalysts are a promising catalyst for hydration of ethylene, due to the lower energy barrier of the CorGa in comparison with the CorB/Al. This prediction suggests further experimental studies are required for catalytic hydration of ethylene over CorMs." @default.
- W3007726658 created "2020-03-06" @default.
- W3007726658 creator A5025964311 @default.
- W3007726658 date "2020-05-01" @default.
- W3007726658 modified "2023-09-29" @default.
- W3007726658 title "The reaction mechanism of the hydration of ethylene over the CorroleM (M = B, Al, and Ga) complexes: A theoretical approach" @default.
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- W3007726658 doi "https://doi.org/10.1016/j.comptc.2020.112766" @default.
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