Fig. 5: Electronic structure and CO2RR pathways of ultrathin PBOC layers. | Nature Communications

Fig. 5: Electronic structure and CO2RR pathways of ultrathin PBOC layers.

From: Unlocking bimetallic active sites via a desalination strategy for photocatalytic reduction of atmospheric carbon dioxide

Fig. 5

a Lead–bismuth oxyhalide outer layer structural model and (b) the partial density of states (PDOS). c Isosurface of differential charge density. Mulliken population of (d) layer bismuth oxyhalide layer, e lead–bismuth oxyhalide outer layer and (f) lead–bismuth oxyhalide outer layer after CO2 adsorption. g Gibbs free energy calculations towards the reaction pathway and free energy diagrams. The grey, red and blue lines show the reaction pathway of CO2RR to CO, CH3OH, and CH4, respectively.

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