Figure 3 (IMAGE)

Advanced Institute for Materials Research (AIMR), Tohoku University

Figure 3

Caption

Theoretical calculation. (a) Potential-dependent in-situ Raman spectra of the Co(OH)2@Co2Mo3O8 catalyst in 1 M KOH with 50 mM MoO42−, with a potential amplitude of −50 mV. (b) Structural models of MoO42−-Co2Mo3O8, MoO42−-Co(OH)2, MoO42−-Co(OH)2@Co2Mo3O8 and Mo2O72−-Co(OH)2@Co2Mo3O8. (c) Calculated Co 3d projected DOS and corresponding d-band center values. (d) Charge distributions of MoO42−/Mo2O72−-Co(OH)2@Co2Mo3O8 models in top and side views (Isosurface units: 0.0023 and 0.0018 e Å-3 for Co(OH)2@Co2Mo3O8 with the interaction of MoO42− and Mo2O72−, respectively, color legend for isosurface: cyan indicates charge depletion, yellow indicates charge accumulation). (e) Calculated kinetic barrier of water dissociation (IS initial state, TS transition state, FS final state). (f) Free energy diagrams of *H intermediates adsorbed on various nanostructures. The inset shows the structural model of MoO42−/Mo2O72−-Co(OH)2@Co2Mo3O8 with *H. (g) Proposed mechanism for the enhanced HER performance over the MoO42−/Mo2O72−-Co(OH)2@Co2Mo3O8 catalyst.

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©Heng Liu

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