Fig. 6: Density functional theory calculations for molecular nanojunction photocatalysts. | Nature Synthesis

Fig. 6: Density functional theory calculations for molecular nanojunction photocatalysts.

From: Accelerated discovery of molecular nanojunction photocatalysts for hydrogen evolution by using automated screening and flow synthesis

Fig. 6

a, The HER as a function of binding energy, Eb, of the donor and acceptor dimer pairs (MTPA-CA:CNP147 highlighted in purple). b,c, The HER as a function of the coupling between the LUMO of the donor and the LUMO of the acceptor, VL–L (b), and between the HOMO of the donor and the LUMO of the acceptor, VH–L (c) (MTPA-CA:CNP147 highlighted in purple). d, Two-dimensional UMAP embeddings of the VL–L–VH–L–Eb relationship space, colour coded by the HER.

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