Fig. 4: In situ ATR-IR and DFT calculations. | Nature Communications

Fig. 4: In situ ATR-IR and DFT calculations.

From: Manipulating local coordination of copper single atom catalyst enables efficient CO2-to-CH4 conversion

Fig. 4

a In situ ATR-IR spectra for BNC-Cu. b Two dimensional (quasi) activity and selectivity map for CO2RR and HER at −1.46 V vs. RHE, shown with two independent descriptors: Gad(CHO*) and Gad(CO*). c–e Calculated charge transfer (Δq) and Φ on electrochemical interface at the initial states (IS), transition states (TS), and final states (FS) for CO* + H2O → CHO* + (OH−e−) (c), CH3* protonation (d), and Heyrovsky steps (e) over Cu-N2B2-2, while others are shown in Supplementary Figs. 37 and 38. f Reaction free energy diagram at −1.46 V vs. RHE for CO2RR and HER (inset) over Cu-N2B2-2 and Cu-N4B4-3 sites. g Comparison between computational and experimental Faradaic efficiencies at −1.46 V vs. RHE.

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