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<p>Nanocrystal phase thermostability is critical for their applications, yet fundamentally governed by complex thermodynamic and kinetic variables. Understanding the stabilizing mechanisms and dominant factors requires atomic-level insights into dynamic evolution across surface and bulk regions under extreme conditions. Herein, we present a comprehensive in-situ investigation of individual single-crystalline anatase TiO<sub>2</sub> nanorods using spherical aberration-corrected scanning transmission electron microscopy. By simultaneously acquiring environmental secondary electron images for surface topography and high-angle annular dark-field images for bulk atomic structures, we reveal the extraordinary phase stability of individual anatase nanorods governed by surface effects, distinct from aggregated nanorods. Anatase TiO<sub>2</sub> nanorods undergo morphology reshaping and surface atomic reconstruction above 600 °C, involving transformation from high-index surfaces to (101) facets and the formation of (1 × 4)-reconstructed (001) surfaces. Remarkably, individual anatase TiO<sub>2</sub> nanorods maintain the anatase structure even up to 1250 °C without transforming into the rutile phase. The restructuring lowers the total energy of the system, and acts as a kinetic “surface-locking” effect preventing rutile nucleation. Beyond elucidating the restructuring mechanisms and intrinsic thermostability of TiO<sub>2</sub> nanocrystals, this work also establishes an effective pathway for simultaneously probing the complex structural evolution of nanomaterials across both surface and bulk regions.</p>

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Atomic-level insights into the high intrinsic thermostability of individual anatase TiO2 nanocrystals through surface-locking effects

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月20日

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  • Xiaoyun Guo,
  • Yujing Zhang,
  • Chao Yang,
  • Yunhao Lu,
  • Zimo Lin,
  • Min Tang,
  • Guanxing Li,
  • Yang Ou,
  • Beien Zhu,
  • Ying Jiang,
  • Zhong-kang Han,
  • Wentao Yuan,
  • Yi Gao,
  • Ze Zhang,
  • Yong Wang

摘要

Nanocrystal phase thermostability is critical for their applications, yet fundamentally governed by complex thermodynamic and kinetic variables. Understanding the stabilizing mechanisms and dominant factors requires atomic-level insights into dynamic evolution across surface and bulk regions under extreme conditions. Herein, we present a comprehensive in-situ investigation of individual single-crystalline anatase TiO2 nanorods using spherical aberration-corrected scanning transmission electron microscopy. By simultaneously acquiring environmental secondary electron images for surface topography and high-angle annular dark-field images for bulk atomic structures, we reveal the extraordinary phase stability of individual anatase nanorods governed by surface effects, distinct from aggregated nanorods. Anatase TiO2 nanorods undergo morphology reshaping and surface atomic reconstruction above 600 °C, involving transformation from high-index surfaces to (101) facets and the formation of (1 × 4)-reconstructed (001) surfaces. Remarkably, individual anatase TiO2 nanorods maintain the anatase structure even up to 1250 °C without transforming into the rutile phase. The restructuring lowers the total energy of the system, and acts as a kinetic “surface-locking” effect preventing rutile nucleation. Beyond elucidating the restructuring mechanisms and intrinsic thermostability of TiO2 nanocrystals, this work also establishes an effective pathway for simultaneously probing the complex structural evolution of nanomaterials across both surface and bulk regions.