Fig. 5: Theoretical calculation and mechanism investigation of Se‒Pt NPs in acidic 2e‒ ORR. | Nature Communications

Fig. 5: Theoretical calculation and mechanism investigation of Se‒Pt NPs in acidic 2e‒ ORR.

From: Selective and durable H2O2 electrosynthesis catalyst in acid by selenization induced straining and phasing

Fig. 5

a, b Density of states of OOH adsorbed on Pt, Se1‒Pt, Se2‒Pt, and Se3‒Pt. c The 2e−/4e− ORR path and corresponding energy barriers for Se2-Pt and Se3-Pt. d The planar-average-potential along with differential charge density at the interface between amorphous Pt–Se shell and crystalline Pt core with the adsorption of OOH intermediate (cyan and yellow represent charge depletion and accumulation, respectively). The planar-average-potential along with differential charge density distribution on (e) OOH intermediate, and (f) active-site Pt atoms with OOH intermediate. g The d-band centers of the active-site Pt atoms in various catalysts. h Schematic illustration of the reaction mechanism on the surface of Pt NPs and Se2‒Pt NPs.

Back to article page