Fig. 5: Mechanism investigation using in situ Raman, KIE measurements and DFT calculations. | Nature Communications

Fig. 5: Mechanism investigation using in situ Raman, KIE measurements and DFT calculations.

From: Combining Fe nanoparticles and pyrrole-type Fe-N4 sites on less-oxygenated carbon supports for electrochemical CO2 reduction

Fig. 5

In situ Raman spectra of (a) Fe-poN-C(O) and (b) Fe-poN-C/Fe. (c) KIE values and CO yield rates of Fe-poN-C(O) and Fe-poN-C/Fe. d The optimized structures of Fe-pdN4, Fe-poN4 and Fe-poN4/Fe13. e Free energy diagrams of ECR at −0.3 V. Differential charge distribution on (f) Fe-pdN4, (g) Fe-poN4 and (h) Fe-poN4/Fe13 with adsorption of *COOH. i The free energy for the formation of *COOH (G*COOH) or *H (G*H), and the difference between G*COOH and G*H. (j) The optimized graphene structure without and with different oxygen-containing groups. k Free energy diagrams of HER on graphene structure without and with different oxygenated groups.

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