Fig. 4 Theoretical analysis of the FeN4/GN structure and the catalytic reaction process by DFT calculations. Theoretical analysis of the FeN4/GN structure.

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Fig. 4 Theoretical analysis of the FeN4/GN structure and the catalytic reaction process by DFT calculations. Theoretical analysis of the FeN4/GN structure and the catalytic reaction process by DFT calculations. (A) The formation energies of FeN4/GN and Fe/GN structures. The formation energy is calculated as follows: EFe-embedded − EFe-bulk − E(N)GN, where EFe-embedded and EFe-bulk are the total energies of FeN4/GN and the Fe/GN structure and an Fe atom in Fe bulk, respectively, and E(N)GN is the total energy of the optimized structure of FeN4/GN or Fe/GN with the Fe atom removed from the system. (B) Free energy diagram of the oxidation of benzene to phenol on FeN4/NG. The gray, blue, light blue, red, and white balls represent C, N, Fe, O, and H atoms, respectively. (C) Scheme for the reaction mechanism of the oxidation of benzene to phenol on FeN4/NG. Dehui Deng et al. Sci Adv 2015;1:e1500462 Copyright © 2015, The Authors