Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Bio-inspired asymmetric Zn-N2O2 single-atom catalysts via natural skeleton for efficient N-alkylation of nitroarenes with alcohols

Fig. 5: DFT calculations.

The models and binding energies of a ZnN4-CS, b ZnN3O1-CS, and c ZnN2O2-CS. d Top and side views of the charge density difference of ZnN₂O₂-CS, with yellow and blue regions indicating charge accumulation and depletion, respectively. e Bader charge analysis of the ZnN2O2-CS. f The density of states for the blank chitosan and ZnN2O2. g The reaction pathway and corresponding Gibbs free energy profiles for benzyl alcohol oxidation by using the Zn/CS and nano-Zn/CS catalysts. Figures d–f were obtained using VASP, while the other panels were generated using DMol³.

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