Fig. 6: Theoretical calculations. | Nature Communications

Fig. 6: Theoretical calculations.

From: Accelerated water activation and stabilized metal-organic framework via constructing triangular active-regions for ampere-level current density hydrogen production

Fig. 6

a Model of “Ni2-S1” active region in S-NiBDC. Free-energy diagrams for b water adsorption and c H adsorption of NiBDC and S-NiBDC. d PDOS of different sites for S-NiBDC with H binding. e Schematic illustration of the HER mechanisms through Volmer-Heyrovsky pathway on S-NiBDC. Color legend for atoms: gray, C; white, H; blue, Ni; red, O; yellow, S.

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