Fig. 5: DFT calculations of electronic structure. | Nature Communications

Fig. 5: DFT calculations of electronic structure.

From: Pinning effect of lattice Pb suppressing lattice oxygen reactivity of Pb-RuO2 enables stable industrial-level electrolysis

Fig. 5

a Atomic structure of the Pb-RuO2 and RuO2 (110) surface. b The reaction paths of Pb-RuO2 at 0 V. c Projected DOS plots of Ru (d), O (p), and Pb (s) of Pb-RuO2. Calculated COHP of (d) Pb-RuO2 and (e) RuO2. f -ICOHP of Pb-RuO2 and RuO2 with varied Ru charge. Inset is the Ru charge of Pb-RuO2 and RuO2 based on Bader charge analysis. g Lattice oxygen loss energy of Pb-RuO2 and RuO2. h The dissolved Ru ions of Pb-RuO2 and RuO2 as a function of reaction time at 10 mA cm−2. i Comparison of the Ru 3d spectra of Pb-RuO2 and RuO2 before and after OER electrolysis.

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