Fig. 4: First-principles calculations of hydrogenation of nitrobenzene on Pt2/g-C3N4. | Nature Communications

Fig. 4: First-principles calculations of hydrogenation of nitrobenzene on Pt2/g-C3N4.

From: Dual-atom Pt heterogeneous catalyst with excellent catalytic performances for the selective hydrogenation and epoxidation

Fig. 4

Reaction pathway and computational energy profile of nitrobenzene hydrogenation on the Pt2/g-C3N4 catalyst. The label S0 represents the initial state and the subsequent labels S1–S12 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 Pt2 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. 24). The teal, gray, blue, red, and white spheres represent the Pt, C, N, O, and H atoms, respectively.

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