The mechanism of hydrothermal heteroepitaxial growth of rutile TiO₂ nanorods from SnO₂ seed nanocrystals under acidic conditions was studied. On the basis of the experimental and density functional theory (DFT) simulation results, we have presented a reaction mechanism that chloride ions are preferentially adsorbed on the oxygen-defect sites on the (1 1 0) plane of TiO₂ to suppress the growth, and consequently, TiO₂ grows in the [0 0 1] direction to yield the nanorod with the (1 1 0)-faceted side walls. Importantly, the DFT simulations indicated that easy defect formation on the (1 1 0) facet is a key to the preferential adsorption of chloride ions.

研究了SnO ₂种子纳米晶体在酸性条件下水热异质外延生长金红石型TiO ₂纳米棒的机理。根据实验和密度泛函理论（DFT）的模拟结果，我们提出了一种反应机理，即氯离子优先吸附在TiO ₂（1 1 0）面上的氧缺陷位点上以抑制生长，因此，TiO ₂在[0 0 1]方向上生长，从而产生具有（1 1 0）面侧壁的纳米棒。重要的是，DFT模拟表明，在（1 1 0）面上容易形成缺陷是氯离子优先吸附的关键。