Fig. 4: DFT computation results on energy, electron structure, and geometry analysis. | Nature Communications

Fig. 4: DFT computation results on energy, electron structure, and geometry analysis.

From: Substrate strain tunes operando geometric distortion and oxygen reduction activity of CuN2C2 single-atom sites

Fig. 4

a Illustration of ORR process on CuN2C2 active site, (b) ORR free energy diagrams on Cu/CNT-8, Cu/CNT-4 and Cu/G, (c) side view and top view of the charge density difference for three models with O2*, where yellow and blue areas represent higher and lower charge density, respectively, and (d) geometric descriptor θ of CuN2C2 active site at various stages of ORR for the three models (inset: illustration of the model used for geometry analysis).

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