Fig. 5: Mechanistic elucidation through in-situ Raman spectroscopy and DFT calculations. | Nature Communications

Fig. 5: Mechanistic elucidation through in-situ Raman spectroscopy and DFT calculations.

From: Electrochemical C–N coupling via adsorption modulation: selective synthesis of amines from biomass-derived 5-hydroxymethylfurfural

Fig. 5: Mechanistic elucidation through in-situ Raman spectroscopy and DFT calculations.The alternative text for this image may have been generated using AI.

a Comparison of the adsorption configuration of HMF on Ag NP (red curve) and Ag NC (purple curve). The Raman spectrum of pure HMF (blue curve) serves as the reference. b The adsorption energy of HMF with corresponding adsorption configurations on Ag NP and Ag NC. c, d In situ Raman studies for C–N coupling at various potentials on Ag NP (c) and Ag NC (d). e The schematic diagrams for electrochemical C–N coupling of HMF and methylamine on the Ag NP and Ag NC. Source data are provided as a Source Data file. The model information for DFT calculations is provided in Supplementary Data 1.

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