Fig. 4: Catalytic reaction mechanism analysis. | Nature Communications

Fig. 4: Catalytic reaction mechanism analysis.

From: Manipulating d-orbital of Cu single atom site by coordination engineering for selective oxidation of benzene

Fig. 4

a The proposed BOR mechanisms over the Cu-Nx-y catalyst. b In-situ IR spectra of Cu-N3-33.2. c, d Projected density of states (pDOS) of the Cu centers on the CuN3 and CuN4 interfaces before and after H2O2 adsorption. e Free energy diagrams of benzene oxidation to phenol on Cu-N3 and Cu-N4 sites. e1-e6 The charge density difference of Cu-N3, Cu-N4 in BOR. Yellow and cyan isosurfaces indicate the electron accumulation and depletion, respectively.

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