A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol

The production of methanol from glycerol over a basic oxide, such as MgO, using high reaction temperatures (320 °C) is a promising new approach to improving atom efficiency in the production of biofuels. The mechanism of this reaction involves the homolytic cleavage of the C 3 feedstock, or its dehy...

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Veröffentlicht in:	Faraday discussions 2021-06, Vol.229, p.18-13
Hauptverfasser:	Sainna, Mala A, Nanavati, Sachin, Black, Constance, Smith, Louise, Mugford, Karl, Jenkins, Harry, Douthwaite, Mark, Dummer, Nicholas F, Catlow, C. Richard A, Hutchings, Graham J, Taylor, Stuart H, Logsdail, Andrew J, Willock, David J
Format:	Artikel
Sprache:	eng
Schlagworte:	Basic oxides Biofuels Cleavage Dehydration Disproportionation Formaldehyde Glycerol Magnesium oxide Methanol Radicals Reaction mechanisms Reaction products
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