Fig. 6: DFT calculation of HER and OER. | Nature Communications

Fig. 6: DFT calculation of HER and OER.

From: Microenvironment reconstitution of highly active Ni single atoms on oxygen-incorporated Mo2C for water splitting

Fig. 6

a The chemisorption energies of *H and *OH in Ni sites of NiSA-O/Mo2C, NiSA-Mo2C and O/Mo2C. Insets are their 3D plots of charge density differences: top view and side view. b The number of bader charges transfer at specified Ni, O, and Mo atoms in NiSA-O/Mo2C and NiSA-Mo2C. c PDOS graphs of 3d orbitals of Ni atoms in NiSA-O/Mo2C and NiSA-Mo2C. The black dash lines show the d-band center (ℇ), and the Fermi level was taken as zero of energy. d The chemisorption energies of O in Ni sites of NiSA-O/Mo2C and NiSA-Mo2C. e, g Gibbs free energy diagram of Volmer step. Inset in (g): the optimal models of different stage of NiSA-MoOx/Mo2C. f, h Gibbs free energy change of OER pathways on Ni sites. Inset in (h): the atomic configurations of different stage of Nicluster/MoOx. i Structural reconstitution of NiSA-O/Mo2C catalyst after different reaction process. Water blue= Mo, green = Ni, grey = C, red = O.

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