Fig. 6: Results of DFT calculations.
From: C–C bond coupling with sp3 C–H bond via active intermediates from CO2 hydrogenation
a Optimized geometries of all reaction intermediates and transition states. Reaction Gibbs free energy diagram (T = 380 °C, P = 2.0 Mpa) of (b): methanol dehydrogenation process over CsX zeolite. c CH2O reacting with MEPY on CsX zeolite.
