Fig. 2: Preliminary experiment and theoretical calculation-assisted reaction analysis.
From: Selective electrosynthesis of 1,3-butadiene by tailoring the coverage of acetylene and water
a Linear-sweep voltammetry of commercial Cu NPs at 5 mV s−1 in a 1 M KOH electrolyte (no iR compensation) and the corresponding Operando DEMS signals. Free energy diagram of the C2H2 dimeric hydrogenation process over Cu NPs (b) and the corresponding activation energy Ea of each elementary reaction (c). Green: Cu, red: C, blue: H. Visuals were produced with VESTA44 and blender. d Expression of the reaction control steps and reaction order for the C‒H, H‒C‒1, and H‒C‒2 pathways. Potential-dependent partial current density of C4H6 over commercial Cu NPs under different pH values (e) and isotope-substituted conditions (f). Free energy diagram of the first step of the C2H2 dimeric hydrogenation process under different coverage conditions (g) and the corresponding activation energy difference values under different coverage conditions (h). The error bars correspond to the standard deviation of at least three independent measurements. Source data are provided as a Source Data file.
