State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, China.
Phys Chem Chem Phys. 2010 Aug 21;12(31):8721-7. doi: 10.1039/b920128a. Epub 2010 Jun 16.
By means of density functional theory (DFT) calculations, we study the water adsorption behavior on two common surfaces, (001) and (100) TiO(2)-B, which maintains the monoclinic structure as high as approximately 550 degrees C or higher in ambient conditions. The two surfaces show totally different activity for water dissociation. The dissociative chemisorption of water on TiO(2)-B (100) is identified at both submonolayer and monolayer coverages, which indicates considerable reactivity. In contrast, the non-dissociative molecular adsorption of water is the most stable state on TiO(2)-B (001) which suggests no special activity. Furthermore, we compare the structural features of different surfaces with diverse crystal structures, such as rutile, anatase, brookite, TiO(2)-B etc. Keeping a close eye on the exposed atoms on the surface, we conclude a more general criterion for a quick evaluation of reactivities of different TiO(2) surfaces merely based on local surface structure features.
通过密度泛函理论（DFT）计算，我们研究了水在两种常见表面（001）和（100）TiO2-B 上的吸附行为，该表面在环境条件下可高达约 550°C 或更高的温度下保持单斜结构。这两种表面对水的离解表现出完全不同的活性。水在 TiO2-B（100）上的离解化学吸附在亚单层和单层覆盖率下均被确定，这表明其具有相当大的反应活性。相比之下，水在 TiO2-B（001）上的非离解分子吸附是最稳定的状态，这表明其没有特殊的活性。此外，我们比较了不同晶型结构的不同表面的结构特征，如金红石、锐钛矿、板钛矿、TiO2-B 等。密切关注表面上暴露的原子，我们根据局部表面结构特征得出了一个更一般的标准，用于快速评估不同 TiO2 表面的反应活性。
