Source data for "Barrier-Dependent Reaction-Diffusion Coupling in Electroreduction of Carbon Dioxide to Formic Acid"

Abstract

This dataset provides numerical source data underlying Figures 2–7 and Figures S1–S9 of the associated manuscript, “Barrier-Dependent Reaction-Diffusion Coupling in Electroreduction of Carbon Dioxide to Formic Acid”. It includes simulated HCOOH selectivity, reaction–diffusion effectiveness factors, interfacial density profiles, apparent activation energies, and surrogate-model training and prediction data. The archive includes the explicit surrogate expression and coefficients, a data dictionary, figure-to-source mappings, literature attribution, numerical extraction checks, and file checksums. Experimental comparison values digitized from published figures are identified separately from author-generated simulation data. The green dashed line in Figure 7(c) represents the linear regression y = 0.85x + 11.88, while the yellow band represents the 95% prediction interval. The computational solver and native Origin project files are not included. The dataset supports reproduction and independent analysis of the reported numerical figures but does not provide a complete computational environment for rerunning the original simulations.