Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters |
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Authors: | Mohammad Ghashghaee Zahra Azizi |
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Institution: | 1. Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute (IPPI), Tehran, Iran;2. Biobased Monomers and Polymers Division, Iran Polymer and Petrochemical Institute, Tehran, Iran;3. Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran |
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Abstract: | This paper addresses the geometrical, charge, topological, and thermochemical data for the adsorption of the relevant furan species during hydrogenation of furfural to furfuryl alcohol over Cu/SiO2 and Cu/MgO catalysts. The calculations indicated that the binding of Cu to magnesia was stronger than that on silica. The results also indicated that the formation of an alkoxide intermediate is more favoured than that of a hydroxyalkyl species. The binding energetic data were in general agreement with the geometrical parameters, electron densities, and molecular orbital energy levels. The QTAIM data revealed the closed-shell interactions between Cu and O atoms on both of the catalysts. Finally, the analysis of the partial charges on the atoms revealed that the Cu atom acquires a positive charge upon interaction with the carbonyl group owing to a π-back-donation from Cu to the C?=?O bond. |
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Keywords: | Furfural hydrogenation DFT copper MgO silica thermochemistry AIM molecular structure biomass intermediate |
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