Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces
Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces
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DOI：
10.1039/c5ta01111f
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发表时间：
2015-01-01
影响因子：
11.9
通讯作者：
Illas, Francesc
中科院分区：
文献类型：
--
作者：
Iglesias-Juez, Ana;Vines, Francesc;Illas, Francesc
通过微乳液法制备了一系列具有可变形貌的 ZnO 纳米结构，并使用显微镜（高分辨率透射电子显微镜）和光谱（X 射线衍射、拉曼和紫外可见）工具以及密度泛函理论计算，通过实验和理论相结合的方法研究了它们的结构、形态和电子性质。目前的实验和计算研究为 ZnO 纳米结构的表面相关物理化学性质和光化学响应之间的关系提供了详细的见解。具体来说，目前的结果提供了证据，表明 ZnO 纳米结构的光触发光化学活性与高活性（极性）表面的优势有关，特别是 Zn 端接（0001）表面的数量，而不是带隙尺寸、载流子迁移率和文献中通常提到的其他变量。计算结果强调了极性表面的氧化能力，与水合程度无关。
A series of ZnO nanostructures with variable morphology were prepared by a microemulsion method and their structural, morphological, and electronic properties were investigated by a combined experimental and theoretical approach using microscopy (high resolution transmission electron microscopy) and spectroscopic (X-ray diffraction, Raman, and UV-visible) tools, together with density functional theory calculations. The present experimental and computational study provides a detailed insight into the relationship between surface-related physicochemical properties and the photochemical response of ZnO nanostructures. Specifically, the present results provide evidence that the light-triggered photochemical activity of ZnO nanostructures is related to the predominance of highly-active (polar) surfaces, in particular, the amount of Zn-terminated (0001) surfaces, rather than band gap sizes, carrier mobilities, and other variables usually mentioned in the literature. The computational results highlight the oxidative capability of polar surfaces, independently of the degree of hydration.