金红石
纳米棒
材料科学
二氧化钛
曲面(拓扑)
密度泛函理论
纳米技术
化学物理
化学工程
计算化学
物理
几何学
化学
复合材料
数学
工程类
作者
Yun Wang,Tao Sun,Xiaolu Liu,Haimin Zhang,Porun Liu,Hua Gui Yang,Xiangdong Yao,Huijun Zhao
标识
DOI:10.1103/physrevb.90.045304
摘要
Understanding the geometric structures of ${\mathrm{TiO}}_{2}$ surfaces at the atomic level is essential for the development of high-performance photocatalysts with desired properties. In this study, first-principles density functional theory calculations have been performed to detect the stable geometric structures of rutile ${\mathrm{TiO}}_{2}{111}$ facets, which are key components of rutile ${\mathrm{TiO}}_{2}$ nanorods for their applications. Based on our theoretical results, the bulk-truncated rutile (111) surfaces with high surface energies can be stabilized through hydroxylation. The stable hydroxylated surface geometries have been rationalized by the photoelectrocatalytic measurements. Using the hydroxylated surface models, some experimental observations of rutile (111) surfaces can therefore be successfully explained.
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