Fig. 4: RMD simulation on the poisoning of Au SACs. | Nature Communications

Fig. 4: RMD simulation on the poisoning of Au SACs.

From: Nanoparticles as an antidote for poisoned gold single-atom catalysts in sustainable propylene epoxidation

Fig. 4

a, b Representative snapshot (a), and the corresponding number density distributions of H2, O2, and C3H6 (b) over Au1 catalyst along the z-axis. The data is based on the well-equilibrated configuration of a 2.0 ns for the RMD-CMD simulations. c The number of adsorbed H2, O2, and C3H6 over Au1 catalyst as a function of RMD-CMD simulation time. d–f Representative snapshots of the adsorption of H2 (d), O2 (e), and C3H6 (f) on Au SAs at 2.0 ns for the RMD-CMD simulations. g The reaction path for the production of hydroperoxy intermediate from H2 and O2 over Au NPs. h The number of hydroperoxy intermediate over the Au1, Au1&n, and Aun catalyst as a function of RMD-CMD simulation time.

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