Catalytic transfer hydrogenation (CTH) of 2-furfuraldehyde (FALD) at 1 atm has potential industrial applications to produce furfuryl alcohol (FOL) and its derivatives mildly. The process was explored using alcohols in the absence of H2. Solvothermally prepared zirconium(IV) metal organic frameworks (Zr-MOFs) of DUT-52 (DUT: Dresden University of Technology) and UiO-66 (UiO: University of Oslo) were employed in the CTH. Energetic studies (GFN2-xTB level) revealed a similar Gibbs free energy of DUT-52 and UiO-66 when they were reacted by 2-propanol. Electrostatic potential (ESP) charges and Wiberg bond order (WBO) calculations showed that two Zr atoms available for FALD coordination had higher Lewis acidity in DUT-52 than UiO-66. DUT-52 successfully gave >99% of FOL in 3 h at 160 °C under 2-propanol with Ea of 61 kJ/mol and an equal turnover frequency (TOF) to UiO-66 (5.4 h−1). DUT-52 was also easily recyclable up to the 4th run with no significant performance loss.
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