Fig. 5: DFT calculations and in situ Raman spectra.
From: Bicontinuous RuO2 nanoreactors for acidic water oxidation
a Top views of pure RuO2, RuO2-VO, RuO2-VRu, RuO2-T, and RuO2-T-VRu, O. The red and indigo balls represent the O and Ru atoms, respectively. The black circles and yellow highlights denote the active sites and vacancy, respectively. b The free energy profile of OER on TB-Ru sites. c Calculated O* and OH* adsorption energy of RuO2 and RuO2-T-VRu, O. d The active sites (yellow highlights) on RuO2-T-VRu, O for catalyzing OER. e, f Raman spectra for MD-RuO2-BN and C-RuO2 in ordinary 0.5 M H2SO4. g Normalized intensity of Raman band at 588 cm−1 to that at 430 cm−1 on the catalysts as a function of applied potential. h, i Raman spectra for MD-RuO2-BN and C-RuO2 in H218O labeled 0.5 M H2SO4. j The shifting of Raman peaks corresponding to the Eg, A1g and B2g vibration modes for MD-RuO2-BN and C-RuO2.
