fig5
Figure 5. (A) Reactions of furfural with different catalysts; (B) Catalytic cycle for FA upgrade on (101) TiO2 anatase surface. Numbers and free energy profiles represent pure TiO2 (black), Pt-O5/TiO2 (blue) and Pt-O6/TiO2 (orange). DFT-based Gibbs barriers, ΔG‡, (reaction energies, ΔG) in kcal mol-1. Gibbs energies are reported with respect to the energy of the pristine surface and H2 and FA chemical potentials, computed at experimental conditions (Methods)[58]. Copyright 2020 Nature Publishing Group. DFT: Density functional theory; FA: furfuryl alcohol.
