Evolution Mechanism of Metallic Dioxide MO₂ (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research

Figure 1

Simulated several morphologies of Hollandite MnO₂ models, where (a) α-MnO₂ crystal (Mn₈O₁₆), (b) (100) bulk surface (Mn₃₂O₆₄, M(100)), (c) (110) bulk surface (Mn₁₆O₃₂, M(110)), (d) [(100 × 110)] microfacet (Mn₃₂O₆₄, M[(100 × 110)]), (e) nanorod(I) (Mn₂₈O₅₆, MNR(I)), (f) nanorod(II) (Mn₆₈O₁₃₆, MNR(II)), and (g) nanorod(III) (Mn₁₁₂O₂₂₄, MNR(III)).

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