Fig. 4: DFT calculations of the reaction pathway and the role of oxygen vacancy in water dissociation. | Nature Communications

Fig. 4: DFT calculations of the reaction pathway and the role of oxygen vacancy in water dissociation.

From: Promoting water dissociation for efficient solar driven CO2 electroreduction via improving hydroxyl adsorption

Fig. 4

a The key intermediates during CO2RR to formate. Colours in the models: blue balls are bismuth (Bi); purple balls are oxygen (O); green balls are carbon (C); white balls are hydrogen (H); red balls are added oxygen (Oadd); grey balls are added carbon (Cadd); brown balls are added hydrogen (Hadd). b The free energy plots for BOC with and without VO along the reaction pathway. c, d The basic computed models of normal BOC and BOC with VO on surface (BOC-VO−1), respectively. e The free energy of step III, ΔμOH−w, the adsorption energy of OH* and the adsorption energy of H2O* for BOC with different VO contents. f LSV curves of BOC with different VO concentrations in Ar-saturated 0.1 M KOH.

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