Fig. 5: Free energy landscape (unit eV) of the reaction network of the Haber−Bosch process on the Fe(111) surface. | Nature Communications

Fig. 5: Free energy landscape (unit eV) of the reaction network of the Haber−Bosch process on the Fe(111) surface.

From: Enabling high throughput deep reinforcement learning with first principles to investigate catalytic reaction mechanisms

Fig. 5

The dashed TS from 2N_NH2_2H to 2N_NH3_H is from previous study15, which fails to predict the correct TS and the 2N_NH2_2H configuration with a lower energy. The thick downward arrows represent the introduction of H2 into the surface, while the thick upward arrows indicate the desorption of NH3 from the surface. The purple, light blue, and dark blue shadow lines represent NH3 desorption from the Fe(111) surface, H addition to the Fe(111) surface, and N2 addition to the Fe(111) surface, respectively. Part of this figure is from ref. 15.

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