Fig. 6: DFT theoretical calculation, and study of water as sole H and O sources.
From: Unraveling the mechanism for paired electrocatalysis of organics with water as a feedstock
a Possible adsorption sites of 4-NBA on the surface of FeP-MoP. b Electron density difference plot of FeP-MoP, c Energy profiles of 4-NBA reduction to 4-ABA on the FeP-MoP surface. d The possible adsorption sites of 5-HMF on the surface of FeP-NiMoP2. e Electron density difference plot of FeP-NiMoP2. f Energy profiles of 5-HMF oxidation to 2,5-FDCA on the FeP-NiMoP2 surface. g ESM and h 1H-NMR spectra of the final product of 4-NBA EHR in H2O (bottom) and D2O (top) solution. i ESM spectra of the final product of 5-HMF EOR product in H2O (bottom) and H218O (top) solution. j ESR detection of PBN-•OH for FeP-NiMoP2/FNF in H2O solution before and after 5-HMF EOR. k Free energy diagram for HER on the FeP-MoP. l Free energy diagram for OER on FeP-NiMoP2.
