Fig. 3: Correlating the electronic structure of Pt-based catalysts with the catalytic performance in chemoselective hydrogenation of p-CNB.
From: Decoupling the electronic and geometric effects of Pt catalysts in selective hydrogenation reaction
a The selectivity to p-CAN as a function of p-CNB conversion over various catalysts with size-controlled Pt NPs in the size range of 2.6 nm. Reaction conditions: 10 mL toluene, 1 MPa H2, 45 °C, 0.5 mmol p-CNB, Pt/p-CNB: 10 wt‰; b plot of selectivity for p-CAN against the fraction of Pt0 on different supported Pt catalysts with the similar size range of ~2.6 nm. c Relationship between the selectivity of p-CAN and charge transfer of Pt NPs for the represent Pt models obtained by DFT calculation. d Plot of selectivity for p-CAN against the Wf of various supports. e The energy gap between the π* orbital of C–Cl bond and the Fermi levels of the representative Pt19-based models, respectively. The values represent Fermi levels against the vacuum. f The dissociation energies (Edis) of the p-CAN and the adsorption (Eads) energies of Cl on the Pt19-based catalyst models.
