The unexpectedly rich reconstructions of rutile TiO2(011)-(2x1) surface and the driving forces behind their formation: an ab initio evolutionary study
The unexpectedly rich reconstructions of rutile TiO2(011)-(2x1) surface and the driving forces behind their formation: an ab initio evolutionary study
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金红石 TiO2(011)-(2x1) 表面出人意料的丰富重建及其形成背后的驱动力：从头算进化研究
DOI：
10.1039/c6cp01203e
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
Dongwei Ma
中科院分区：
文献类型：
--
作者：
Qinggao Wang;Artem R. Oganov;Oleg D. Feya;Qiang Zhu;Dongwei Ma
在本文中，我们采用最先进的理论方法来阐明的（011）表面的金红石型（R-）TiO 2的结构。一种意想不到的丰富化学物质被发现了。TiO_2和Ti_2O_3的重建可以用来合理化实验结果，匹配STM图像和带隙的变化。从热力学的角度来看，预测的MF（111）-TiO重构比以前提出的MF（111）-TiO 3模型更合理，虽然有结构相似性。表面相的丰富性，其形成是由热力学条件和表面应力释放驱动的，意味着R-TiO 2（011）表面的多功能性。在澄清TiO 2（011）和TiO 2（110）表面结构{PRL，2014，113，266101}（金红石最重要的表面）之后，R-TiO 2的布朗斯台德酸性的起源，在原子水平上仍然是一个谜，也可以在不久的将来得到解决。
In this paper, we employ state-of-the-art theoretical approaches to elucidate the structures of the (011) surface of rutile (R-)TiO2. An unexpectedly rich chemistry has been uncovered. Titanyl-TiO2 and titanyl-Ti2O3 reconstructions can be used for rationalizing the experimental findings, matching the STM images and the changes in the band gap. From the viewpoint of thermodynamics, the predicted MF(111)-TiO reconstruction is more reasonable than the previously proposed MF(111)-TiO3 model, although there is a structural similarity. The richness of surface phases, the formation of which is driven by thermodynamic conditions and surface stress release, implies the multifunctionality of the R-TiO2(011) surface. After the clarification of TiO2(011) and TiO2(110) surface structures {PRL, 2014, 113, 266101} (the most important surfaces of rutile), the origin of the Brønsted acidity of R-TiO2, which has remained a mystery at the atomic level, can also be addressed in the near future.