Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Cr dopant mediates hydroxyl spillover on RuO2 for high-efficiency proton exchange membrane electrolysis

Fig. 5

a Free energy profiles of RuO2 and Cr-RuO2-OV with different OER pathways. b OH* deprotonation energy on Cr site of Cr-RuO2-OV. Insets show the optimized structures in the corresponding steps. The silver, red, golden, and white balls represent Ru, O, Cr, and H atoms, respectively. c PDOS of Ru 4d and Cr 3d-bands for RuO2, Cr-RuO2, and Cr-RuO2-OV; corresponding d-band centers are denoted by dashed lines. d Vacancy formation energies of surface Ru and lattice oxygen for RuO2, Cr-RuO2, and Cr-RuO2-OV.

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