Fig. 5: Computational models and OER mechanisms for Fe sites on NiOOH. | Nature Communications

Fig. 5: Computational models and OER mechanisms for Fe sites on NiOOH.

From: Cooperative Fe sites on transition metal (oxy)hydroxides drive high oxygen evolution activity in base

Fig. 5

a, b Schematic of adsorbed active sites on the NiOOH (0\(\bar{1}\)5) surface: a the isolated “Fe-O” case and b dimer “Fe-O-Fe” case, along with the mechanisms chosen for investigation. Values along the reaction pathways are the theoretical overpotential in units of eV for each step. c Summary of the total theoretical overpotentials for each depicted pathway including the effect on the overpotential of a single Ni substitution at an Fe in the isolated Fe-O monomer or Fe-O-Fe dimer. Models are shown at a larger scale in Supplementary Fig. 34.

Back to article page