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. 2023 Oct 21;3(11):3031–3044. doi: 10.1021/jacsau.3c00432

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© 2023 The Authors. Published by American Chemical Society

Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).

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(a) Calculated free energy profiles of reaction pathways I–IV for ORR on Fe₁Co₁-DAC. (b) Simulated polarization curves of Fe/Co-SAC and Fe₁Co₁-DAC through the sole single-site association pathway and complete pathways. (c) Comparison of half-wave potential (E_1/2, V vs RHE) and current density (mA/cm²) at 0.9 V versus RHE on Fe₁Co₁-DAC and Fe/Co-SAC between the theoretical microkinetic model and the experiment reference.⁶⁹ (d) Simulated polarization curves of Fe₁Co₁-DAC and the contribution from various pathways. (e) The coverage of the intermediate and (f) degree of rate control for each elementary step in the reaction network as a function of output potential on Fe₁Co₁-DAC. Note: coverage and degree of rate control profiles for only the relevant states are shown in the respective panel for each metal, and those not explicitly shown indicate zero coverage.