Fig. 5: DFT calculations.
From: Operando insights on stable Cu2+ active sites for efficient electrochemical CO2-to-C2H4 conversion
a DFT calculation of the energy pathway and possible intermediates for the formation of CuBBTA. b Online DEMS spectra of CuBBTA during four consecutive LSV scans in the potential range of − 0.4 to − 1 V vs RHE. c The linear relationship between reduction potential and Operando ATR-SEIRAS transmittance wavelength for CuBBTA. The wavelength is the peak value of each absorption spectrum. d Energy barriers of *CO-*CHO coupling on the CuBBTA surface (Cu2+ site) and D-Cu surface (Cu0 site). The corresponding transition state structures are shown in the insets. Source data are provided as a Source Data file.
