Fig. 16: Global optimization of dual atom catalysts. | npj Computational Materials

Fig. 16: Global optimization of dual atom catalysts.

From: Global atomic structure optimization through machine-learning-enabled barrier circumvention in extra dimensions

Fig. 16

a, b Identified optimal structure for a Fe and Co adsorbate pair on a fixed graphene layer with (a) four nitrogen substitutions and two carbon vacancies or (b) six nitrogen substitutions and four carbon vacancies. c Success curves for optimization of the two systems. The error shading is based on Bayesian uncertainty estimation, as detailed in the methods section.

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