Structures of defects on anatase TiO2(001) surfaces,Nanoscale

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Structures of defects on anatase TiO2(001) surfaces
Nanoscale ( IF 5.8 ) Pub Date : 2017-07-14 00:00:00 , DOI: 10.1039/c7nr02458d
Yongliang Shi _{1,

2,

3,

4,

5} , Huijuan Sun _{1,

2,

3,

4,

5} , Manh Cuong Nguyen _{6,

7,

8,

9} , Caizhuang Wang _{6,

7,

8,

9} , Kaiming Ho _{6,

7,

8,

9} , Wissam A. Saidi _{9,

10,

11,

12} , Jin Zhao _{1,

2,

3,

4,

5}

Affiliation

Defects on oxide surfaces play a crucial role in surface reactivity and thus it is crucial to understand their atomic and electronic structures. The defects on anatase TiO₂(001)-(1 × 4) surfaces are found to be highly reactive; however, due to the surface reconstruction, the defects exhibit a complicated character in different experiments that make it very challenging to determine their atomic structures. Here we present a systematic first-principles investigation of the defects on anatase TiO₂(001)-(1 × 4) surfaces based on a global-search adaptive genetic algorithm (AGA) and density functional theory (DFT). For different Ti–O ratios, we identify the low energy defect structures, investigate their electronic structure using a hybrid functional, and map their regions of stability under realistic conditions. We successfully find novel oxygen vacancy (O_V) and Ti interstitial (Ti_ini) structures that are different from the conventional ones in terms of their charge localization, magnetic state, and their scanning-tunneling-microscopy bright–dark image signature. This provides an insight into the complex geometric and electronic structure of the surface defects, and resolves several experimental discrepancies.

中文翻译：

锐钛矿型TiO ₂（001）表面的缺陷结构

氧化物表面的缺陷在表面反应性中起着至关重要的作用，因此了解其原子和电子结构至关重要。发现锐钛矿型TiO ₂（001）-（1×4）表面的缺陷具有很高的反应活性。然而，由于表面的重建，这些缺陷在不同的实验中表现出复杂的特性，因此很难确定其原子结构。在这里，我们提出了锐钛矿型TiO ₂缺陷的系统的第一性原理研究（001）-（1×4）表面基于全局搜索自适应遗传算法（AGA）和密度泛函理论（DFT）。对于不同的Ti-O比，我们确定了低能缺陷结构，使用混合功能研究了它们的电子结构，并绘制了它们在实际条件下的稳定性区域。我们成功地发现了新颖的氧空位（O _V）和钛间隙（Ti _ini）结构，它们在电荷定位，磁态和扫描隧道显微镜的明暗图像特征方面与常规结构不同。这提供了对表面缺陷的复杂几何和电子结构的了解，并解决了一些实验差异。

更新日期：2017-08-17

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