Fig. 5: DFT simulations of catalytic activity and electronic structure. | Nature Communications

Fig. 5: DFT simulations of catalytic activity and electronic structure.

From: Regulating electron configuration of single Cu sites via unsaturated N,O-coordination for selective oxidation of benzene

Fig. 5: DFT simulations of catalytic activity and electronic structure.The alt text for this image may have been generated using AI.

a Differential charge density of Cu1-N2, Cu1-N3 and Cu1-N1O2 coordination configuration. b–d The density of states of Cu1-N1O2 coordination configurations. e, f Free energy diagram of H2O2 activation e and benzene oxidation to phenol f on various sites. g Arrhenius plots for benzene oxidation over various catalysts. TS: transient state.

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