Fig. 13. (a) 1D free energy profiles for a given reaction on two different active sites in UiO-66 (insets), indicating the adsorbed initial and final states and the localised transition state for this reaction. The adsorption free energy, intrinsic and apparent barriers are obtained by static calculations and indicated by ΔGads, ΔG‡, and ΔGapp, respectively; (b) possible 2D representation of the given reaction on the two active sites as obtained using advanced dynamic techniques, indicating the three critical points on the potential energy surface.
