Fig. 5: DFT simulations of Fe/SAs@Mo-based-HNSs designed to catalyse HER in alkaline conditions. | Nature Communications

Fig. 5: DFT simulations of Fe/SAs@Mo-based-HNSs designed to catalyse HER in alkaline conditions.

From: Two-dimensional mineral hydrogel-derived single atoms-anchored heterostructures for ultrastable hydrogen evolution

Fig. 5

a DFT-calculated ΔEH2O on various exposed surfaces of MoP, MoP2, MoO2, MoP/MoP2, MoP/MoO2, MoP2/MoO2, Fe@MoO2−1, and Fe@MoO2−2, respectively. As a reference, the ΔEH2O of the Pt(111) surface is marked by the grey dashed line. b DFT-optimised atomic configurations and corresponding electron density differences for MoP (a1 and a2), MoP2 (b1 and b2), MoO2 (c1 and c2), MoP/MoP2 (d1 and d2), MoP/MoO2 (e1 and e2), MoP2/MoO2 (f1 and f2), Fe@MoO2−1 (g1 and g2), and Fe@MoO2−2 (h1 and h2), after H2O adsorption at their surface sites. Yellow isosurfaces and blue isosurfaces represent the depletion and segregation of electrons, respectively. c ΔGH* profiles of various catalytic sites at the surfaces of MoP, MoP2, MoO2, MoP/MoP2, MoP/MoO2, MoP2/MoO2, Fe@MoO2−1, and Fe@MoO2−2. d Representative atomic configurations after H* adsorption at the surface sites of MoP/MoP2, MoP/MoO2, MoP2/MoO2, Fe@MoO2−1, and Fe@MoO2−2, with corresponding ΔGH*. e DFT-calculated 2D electron density differences after adsorption of H* on active sites in heterostructured interface models and monoatomic dispersed models. Red backgrounds and blue backgrounds represent the depletion and accumulation of electrons (e/Å3), respectively.

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