Fig. 6: Computational results.
a The calculated model of PdC60 catalyst with C atoms in the surface and subsurface fullerene molecules displayed in black and gray, respectively. Pd atoms on the edge are displayed in dark green, and Pd atoms on terraces in light green. b Electronic density difference due to the interactions between Pd and C60 displayed as an integrated 1D profile and as an isosurface plotted at 0.02 e Å−3, where the red regions indicate an excess of electrons, and the blue regions denote a deficit of electrons. The phase diagram for c PdC60, d PdC, and e unsupported PdNPs showcasing the stability of the various phases at different chemical potentials of surface H. f The reaction energy profile of the desired reaction pathway for CO2R to formate on α- and β-hydride phase of PdC60. The reaction energy profile of the desired reaction pathway for g CO2R to formate and h CO2R to CO on α-hydride phases of PdC60, PdC, and pristine PdNPs calculated at U = 0 V vs RHE and pH = 6.8. The rate-determining steps are labeled in each plot, with the values indicated in the respective colors for the different systems. i LSV of PdC60, PdC, and pristine PdNPs calculated from the microkinetic model for formate production. Source data are provided as a Source data file.
