Fig. 5: OER mechanism analysis based on DFT calculations. | Nature Communications

Fig. 5: OER mechanism analysis based on DFT calculations.

From: Dual-site segmentally synergistic catalysis mechanism: boosting CoFeSx nanocluster for sustainable water oxidation

Fig. 5: OER mechanism analysis based on DFT calculations.The alternative text for this image may have been generated using AI.

a Spin density and planar distribution maps of the spin polarization of the key oxygen intermediates (Co(O*)-Fe(O*)). The pinkish purple isosurfaces represent the spin-up states. b The parallel arrangement of spin electrons in the oxygen-oxygen coupling of adjacent metal sites facilitates triplet oxygen production. c The free energy diagram (ΔG) of typical AEM mechanism and DSSM pathway of OER including all oxygen intermediates OH*, O*, OOH* and *OO*. Insets show the spin density plot of Co(*O)–Fe(O*) over the ferromagnetic CFS model towards the transition from *O to O2. Blue balls for Co atoms, pink balls for Fe atoms, yellow balls for S atoms, red balls for O atoms and white balls for H atoms.

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