Fig. 5: Molecular dynamics (MD) simulations.
From: Electrocatalytic CO2 reduction to ethylene in an acid-fed membrane electrode assembly at 10 A
a Ratio of K⁺ to OH− concentration and (b) distribution of CO₂ molecules at different distances along the catalyst surface under an applied electric field for Cu, Sus/Cu, and Th-TF COF/Cu models. c Self-diffusion coefficients of K⁺, OH−, and CO₂ derived from mean square displacement (MSD) analysis. d Structure of Th-TF COF and its protonation process under acidic conditions. Two-dimensional density contour maps of protonated Th-TF COF under simulated acidic CO₂RR conditions, revealing reactive sites (e) and ionic migration pathways (f) within the channels. Detailed MD simulation parameters and procedures are described in the Methods and Supporting Information. Source data for Fig. 5a–c and Fig. 5e, f are provided as a Source Data file.
