Fig. 5: Calculated bond activation by ZrO2.
From: Ultrasmall amorphous zirconia nanoparticles catalyse polyolefin hydrogenolysis
Side views of the optimized structures of intermediates and transition states (TS) corresponding to the initial C–H bond activation of hexane over Zr(O)2/ZrO2 (a0) and HZr(OH)(O)/ZrO2 (b0) adatom models, both forming H13C6Zr(OH)(O)/ZrO2 (a2). Distances are given in Å.
