fig7
Figure 7. Demonstration of Pourbaix diagram construction for an IrO2 surface. (A) Illustration of three types of adsorption sites considered for a 2 × 2 IrO2 slab; (B) Algorithm for Pourbaix diagram construction using a ML model to guide simulation choice; (C) Final Pourbaix diagram, with the states forming the lower hull labeled. Dashed lines are predicted states of unmeasured configurations[114]. Copyright 2016, American Chemical Society. ML: Machine learning.
