In Situ STEM Determination of the Atomic Structure and Reconstruction Mechanism of the TiO2 (001) (1 × 4) Surface,Chemistry of Materials

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In Situ STEM Determination of the Atomic Structure and Reconstruction Mechanism of the TiO2 (001) (1 × 4) Surface
Chemistry of Materials ( IF 7.2 ) Pub Date : 2017-03-08 00:00:00 , DOI: 10.1021/acs.chemmater.7b00284
Wentao Yuan ₁ , Hanglong Wu ₁ , Hengbo Li ₁ , Zhongxu Dai ₂ , Ze Zhang ₁ , Chenghua Sun ₃ , Yong Wang ₁

Affiliation

The widely studied anatase TiO₂ (001) surface usually shows a (1 × 4) reconstruction, which may directly influence its physical and chemical properties. Although various atomic models are proposed, the debates regarding the models and the formation mechanism of such reconstruction remain until now due to the lack of direct experimental evidence at the atomic level. Herein, we report the atomic-scale determination of the atomic structure and the reconstruction mechanism of the TiO₂ (001) (1 × 4) surface by in situ spherical aberration corrected scanning transmission electron microscopy (STEM) at elevated temperature. The atomic features of the reconstructed surface are unambiguously identified in our experiments, providing a solid evidence to verify the ad-molecule model, which was predicted by the calculations 15 years ago. Furthermore, the mysterious reconstruction route is revealed by our real time STEM images, which involves a new metaphase of the (001) surface. These results are expected to help resolve current dispute concerning the reconstruction models and understand the true performances of the anatase TiO₂ (001) surface.

中文翻译：

TiO ₂（001）（1×4）表面的原子结构的原位STEM测定和重构机理

广泛研究的锐钛矿型TiO ₂（001）表面通常显示（1×4）重建，这可能直接影响其物理和化学性质。尽管提出了各种原子模型，但由于在原子水平上缺乏直接的实验证据，有关这种重建的模型和形成机理的争论至今仍存在。在此，我们报告了TiO ₂原子结构的原子尺度确定和重构机理。（001）（1×4）表面在高温下通过原位球差校正扫描透射电子显微镜（STEM）处理。在我们的实验中明确地确定了重建表面的原子特征，这为验证15年前的计算所预测的ad-分子模型提供了坚实的证据。此外，我们的实时STEM图像揭示了神秘的重构路线，其中涉及（001）表面的新中期。这些结果有望帮助解决有关重建模型的当前争议，并了解锐钛矿型TiO ₂（001）表面的真实性能。

更新日期：2017-03-08

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