Abstract
AbstractCalculations and detailed first principle and thermodynamic analyses have been performed to understand the formation mechanism of K2Ti6O13 nanowires (NWs) by a hydrothermal reaction between bulk Na2Ti3O7 crystals and a KOH solution. It is found that direct ion exchange between K+ and Na+ plus H+ interactions with [TiO6] octahedra in Na2Ti3O7 promote the formation of an intermediate H2K2Ti6O14 phase. The large lattice mismatch between this intermediate phase and the bulk Na2Ti3O7 structure, and the large energy reduction associated with the formation of this intermediate phase, drive the splitting of the bulk crystal into H2K2Ti6O14 NWs. However, these NWs are not stable because of large [TiO6] octahedra distortion and are subject to a dehydration process, which results in uniform K2Ti6O13 NWs with narrowly distributed diameters of around 10 nm.
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