Fig. 4: The clarification of the catalytic mechanisms. | Nature Communications

Fig. 4: The clarification of the catalytic mechanisms.

From: Specific construction of asymmetric carbon-nickel-chlorine single-atom sites via carbon vacancy engineering for efficient CO2 electroreduction

Fig. 4

a The schematic diagram of the electrochemical cell for in situ XAFS measurements. b In situ Ni K-edge XANES spectra of Ni1-C/Cl recorded at different potentials. c Experimental and fitted FT-EXAFS spectra of Ni1-C/Cl recorded at different potentials. d Charge density map of NiC4 site. e Charge density map of NiC3Cl site. f Calculated free energies of CO2-to-CO and HER-Volmer step on NiC4 and NiC3Cl sites. g The total DOS of the NiC4 site, as well as the corresponding projected DOS of Ni-3d and C-2p. h The total DOS of the NiC3Cl site, as well as the corresponding projected DOS of Ni-3d, Cl-2p, and C-2p. (i) IR spectra of Ni1-C/Cl recorded at different potentials. The red and green color in Fig. 4d and Fig. 4e represent charge accumulation and charge loss, respectively. Source data are provided as a Source data file.

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