期刊
ACS NANO
卷 3, 期 2, 页码 317-324出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn800608n
关键词
titanium dioxide; titanates; nanosheets; nanotubes; density functional calculations
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
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