Fig. 5: DFT simulation results and catalytic mechanism. | Nature Communications

Fig. 5: DFT simulation results and catalytic mechanism.

From: Molecular-level insight into photocatalytic CO2 reduction with H2O over Au nanoparticles by interband transitions

Fig. 5: DFT simulation results and catalytic mechanism.

a The potential energy curves for H2O dissociation on Au without light irradiation. Free energy diagram for b CO2RR and c H2O oxidation on O pre-adsorbed Au and clean Au. The golden, red, and white balls represent Au, O, and H atoms, respectively. d Calculated charge density differences for O pre-adsorbed Au surface. The charge accumulation and depletion are colored in yellow and cyan. e Reaction pathways for the photoreduction CO2RR with H2O into CO and O2 on the Au NPs.

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