First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes

被引：44

作者：

Casarin, Maurizio ^{[1
,2
]}

Vittadini, Andrea ^{[1
,2
]}

Selloni, Annabella ^{[3
]}

机构：

[1] Univ Padua, Dipartimento Sci Chim, ISTM, CNR, I-35131 Padua, Italy

[2] Univ Padua, Dipartimento Sci Chim, CR INSTM Village, I-35131 Padua, Italy

[3] Princeton Univ, Dept Chem, Princeton, NJ 08540 USA

来源：

ACS NANO | 2009年 / 3卷 / 02期

关键词：

titanium dioxide; titanates; nanosheets; nanotubes; density functional calculations; MOLECULAR CHEMISORPTION; TITANATE; NANOTUBES; NANOSHEETS; ANATASE; NANOSTRUCTURES; PARTICLES;

D O I：

10.1021/nn800608n

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Periodic density functional calculations are carried out to investigate the structure and the stability of hydrated/hydroxylated TiO2 layered compounds, nanosheets, and nanotubes. Due to a very efficient interlayer hydrogen bonding, the ABA-stacked "step 3" H2Ti3O7 compound is found to be the most stable bulk phase, in agreement with the experiment. For single sheets in a water-rich environment other forms are instead favored, all close in energy, namely, "step 2" titanates, hydroxylized-anatase-like layers, and lepidocrocite-TiO2. Finally, it is shown that a lepidocrocite-TiO2 sheet, when hydroxylated only on one side, spontaneously forms a scroll-like nanotube. The nanotube diameter estimated from our models perfectly matches the similar to 3 nm value observed for

引用

页码：317 / 324

页数：8

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