DFT results of the 2e− ORR activities on O-BC-2-650. (A) Different boron-doped types were examined. The carbon atoms or boron atoms denoted by a red circle are the active sites under investigation, (B) ∆GHOO* for 2e− ORR to H2O2 at the equilibrium potential of UO2 /H2O2 = 0.70 V, and the corresponding free-energy profiles, and (C) the calculated catalytic activity volcanoes to produce H2O2 via 2e− ORR, with the limiting potential plotted as a function of ∆GOOH*. (IMAGE)

Science China Press

DFT results of the 2e− ORR activities on O-BC-2-650. (A) Different boron-doped types were examined. The carbon atoms or boron atoms denoted by a red circle are the active sites under investigation, (B) ∆GHOO* for 2e− ORR to H2O2 at the equilibrium potential of UO2 /H2O2 = 0.70 V, and the corresponding free-energy profiles, and (C) the calculated catalytic activity volcanoes to produce H2O2 via 2e− ORR, with the limiting potential plotted as a function of ∆GOOH*.

Caption

13 models have been proposed, of which seven possible site models represent BC3, three site models represent BC2O, and three site models represent BCO2. Most sites weakly bind OOH*, making step (1) the rate-determining step (RDS). For site No. 1, which binds OOH* more strongly, step (2) becomes the RDS. The B site in the BC2O structure is closest to the peak of the volcano and can thus be considered a representative 2e− ORR active site, typically with an overpotential of 0.028 V.

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