Fig. 1: DFT investigations of the electronic structure evolution of spinel (Co1−xLix)Co2O4 (x = 0, 0.25, 0.5, 0.75 and 1). | Nature Communications

Fig. 1: DFT investigations of the electronic structure evolution of spinel (Co1−xLix)Co2O4 (x = 0, 0.25, 0.5, 0.75 and 1).

From: Navigating surface reconstruction of spinel oxides for electrochemical water oxidation

Fig. 1

a Illustration of the spinel AB2O4 structure that composed of tetrahedral units (MO4) and octahedral units (MO6). b Calculated oxygen p-band center of spinel (Co1−xLix)Co2O4 (x = 0, 0.25, 0.5, 0.75 and 1). c Calculated vacancy formation energy (EO-vac) of spinel (Co1−xLix)Co2O4 (x = 0, 0.25, 0.5, 0.75 and 1). d Metal-oxygen covalency of the MO4 and MO6 units in spinel (Co1−xLix)Co2O4 (x = 0, 0.25, 0.5, 0.75 and 1). e The surface transformation energy (Espinel to CoOO) from spinel to layered species.

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