Fig. 4: DFT calculation results. | Nature Communications

Fig. 4: DFT calculation results.

From: Modulating Pt-O-Pt atomic clusters with isolated cobalt atoms for enhanced hydrogen evolution catalysis

Fig. 4

a The top and side view of the atomic structure of Pt-ACs/CoNC. b the top and side view of deformation electronic density of Pt-ACs/CoNC. The yellow region represents charge accumulation and the blue region indicates charge depletion; the isosurface value is 0.001 e/Bohr3. c the top and side view of deformation electronic density of Pt-ACs/CoNC with O bridge occupied with H* (the orange arrow). d The \({\Delta G}_{{{{{{{\rm{H}}}}}}}^{* }}\) of HER at the equilibrium potential for Pt-ACs/CoNC, Pt-SAs/CoNC and commercial Pt/C. e The PDOS of d orbitals of active Pt atoms on Pt-ACs/CoNC and Pt-SAs/CoNC. The dotted grey line indicates the Fermi level, and the d-band centers (ɛd) are denoted by dashed lines.

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