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. 2017 Mar 6;8:14621. doi: 10.1038/ncomms14621

Figure 3. Reaction network exploration using predictive reaction energetic models.

Figure 3

(a) Convergence of the reaction network at each iteration of the process shown in Fig. 2. At each iteration, DFT calculations are performed for important intermediate species and transition states, allowing model performance to improve at each iteration. (b) Convergence of the most likely pathway for the production of ethanol on Rh(1 1 1). Direct CO scission is initially predicted to be the most likely process for the scission. By the fifth iteration, the correct CO scission step (CH–OH scission) found in the mechanism is mostly similar to the converged most likely network. By the ninth iteration, the converged most likely pathway is identified, and successive measurements focus on less likely pathways.