Fig. 6: Calculated mechanistic model for hydrocarbon hydrogenolysis.
From: Ultrasmall amorphous zirconia nanoparticles catalyse polyolefin hydrogenolysis
a, Schematic of the reaction pathways considered for n-hexane hydrogenolysis on the Zr(O)2/m-ZrO2 and H–Zr(O)(OH)/m-ZrO2 models. b, Corresponding free energy profiles (T = 300 °C; Pgas = 0.1 MPa). All free energies are with reference to the sum of the energies of the Zr(O)2/m-ZrO2 catalyst model and the reactant gas molecules. c, Transition state calculated for C–C bond dissociation.
