Fig. 1: Activating lattice oxygen to regulate the pathway competition for O–O bond formation. | Nature Communications

Fig. 1: Activating lattice oxygen to regulate the pathway competition for O–O bond formation.

From: Tuning of lattice oxygen reactivity and scaling relation to construct better oxygen evolution electrocatalyst

Fig. 1

a Schematic formation of oxygen holes in |O2p lone-pair states for NaxMn3O7. Lattice oxygen atoms are defined as O1 and O2, where O1 is coordinated with three Mn ions and O2 is coordinated with two Mn ions, respectively. b Projected density of states of NaxMn3O7 slabs (x = 2, 1.5, 1, and 0.5). c Partial charge density projected on O atoms by the shaded region shown in Fig. 1b. d Free energy difference between the two isomeric intermediates of A3 (*O) and R4 (*OO*) on representative oxygen coordination environments. The details about A3 and R4 are shown in Supplementary Fig. 4. e Activation free energy barrier (ΔG‡) from A3 to R4 on the specific coordination environment of S6. f Free energy barrier (ΔG*OOH) for the formation of *OOH.

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