Geometric structure of rutile titanium dioxide (111) surfaces
Author(s)
Wang, Yun
Sun, Tao
Liu, Xiaolu
Zhang, Haimin
Liu, Porun
Yang, Huagui
Yao, Xiangdong
Zhao, Huijun
Year published
2014
Metadata
Show full item recordAbstract
Understanding the geometric structures of TiO2 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 TiO2{111} facets, which are key components of rutile TiO2 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 ...
View more >Understanding the geometric structures of TiO2 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 TiO2{111} facets, which are key components of rutile TiO2 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.
View less >
View more >Understanding the geometric structures of TiO2 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 TiO2{111} facets, which are key components of rutile TiO2 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.
View less >
Journal Title
Physical Review B
Volume
90
Subject
Physical sciences
Other physical sciences not elsewhere classified
Chemical sciences
Engineering