fig3

Unveiling catalytic microenvironments: the convergence of conventional computations and machine learning paradigms

Figure 3. Effect of applied potential on catalytic activity. (A) Potential- and pH-dependent surface Pourbaix diagrams of Fe-Ni-C and Fe-Ni-N1,2,4-C dual-atom catalysts. Reproduced from reference[52] under CC BY 4.0 License; (B) Potential-dependent O2 polarization on bent and planar Pd-O3 sites together with the localized electric-field distribution at the curved Pd-O3 site. Adapted from reference[53] under Creative Commons Attribution License; (C) Potential- and pH-dependent OH adsorption energetics on the FeCl monolayer. Adapted with permission from reference[55]. Copyright © 2022, Wiley-VCH GmbH. OER: Oxygen evolution reaction; ORR: oxygen reduction reaction; HER: hydrogen evolution reaction; NRR: nitrogen reduction reaction; RHE: reversible hydrogen electrode.