Fig. 5. First-principles calculations of hydrogenation of nitrobenzene on Pt₁/g-C₃N4.

Reaction pathway and computational energy profile of nitrobenzene hydrogenation on the Pt₁/g-C₃N₄ system. The label S0 represents the initial state and the subsequent labels S1–S10 represent a series of intermediate states. The labels TS1–TS6 (TS is short for transition states) represent a series of transition states. Here, only the key structures, i.e., the Pt₁ catalytic system as well as the adsorbate bound on it, are shown. The information regarding reactant molecules which have not been adsorbed, and/or product molecules which have been desorbed are labeled in the Supplementary Information (Supplementary Fig. 27). The teal, gray, blue, red, and white spheres represent the Pt, C, N, O, and H atoms, respectively.