Fig. 5: Molecular-level understanding of diffusion-dependent electrode FE. | Nature Communications

Fig. 5: Molecular-level understanding of diffusion-dependent electrode FE.

From: Species mass transfer governs the selectivity of gas diffusion electrodes toward H2O2 electrosynthesis

Fig. 5: Molecular-level understanding of diffusion-dependent electrode FE.The alternative text for this image may have been generated using AI.

a Schematic of ORR along the 2e− or 4e− pathway on the ether group. Blue, red, and white spheres represent carbon, oxygen, and hydrogen, respectively. Mapping of surface absorbed light intensity (representing OH− concentration) as a function of electrolysis time for (b) hydrophilic CB/Nafion-thin and c hydrophobic CB/PTFE-thin at 100 mA cm−2. d Ab initio molecular dynamics (AIMD) simulated motion trajectory of H2O2/HO2− molecules along the z-axis when different numbers of OH− are placed at the interface (snapshots of the final state structures). e Relative concentration distribution of H2O2/HO2− molecules near the interface under different alkaline conditions simulated by MD. f LSV curves (without iR correction) in neutral (R = 14.6 ± 0.4 Ω) or alkaline electrolytes (R = 11.6 ± 0.1 Ω) with/without H2O2 using CB/Nafion-thin as a representative. g Calculated adsorption energies of O2 and HO2− at ether groups in a local alkaline environment. h In-situ ATR-SEIRAS spectra of CB electrocatalyst at various potentials (OCP: open circuit potential) under hydrophobic conditions (PTFE binder). Source data are provided as a Source Data file.

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