Fig. 5: OER mechanism by DFT calculations.
From: High-entropy RuO2 catalyst with dual-site oxide path for durable acidic oxygen evolution reaction
a PDOS of RuO2 and RuO2-HEAE, the dashed lines are the location of (d) band centers. b Free energy profiles of RuO2, RuO2-TM, and RuO2-HEAE in OER pathways. c The relationship between the RDS of OPM path and the distance between bimetallic sites from both experiments and DFT calculations. d the schematic illustration for the process of O-O coupling on RuO2-HEAE catalyst. e the energy barrier for the process of O-O coupling. f, g ICOHP of Ru-O, Ru···Ru, Ru···Sm on the surfaces of RuO2, RuO2-HEAE. h De-metallization energies of Ru from RuO2, and Ru and other atoms from RuO2-HEAE.
