First Principles Study of Hydrated/Hydroxylated TiO<sub>2</sub> Nanolayers: From Isolated Sheets to Stacks and Tubes

Casarin, Maurizio; Vittadini, Andrea; Selloni, Annabella

doi:10.1021/nn800608n

Cited by 47 publications

(52 citation statements)

References 36 publications

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“…The proton exchange behavior of the external HTO surfaces and the internal HTO planes is therefore completely different. Casarin et al investigated multilayer structures of protonic titanate nanosheets H 2 Ti 3 O 7 with a step structure by first principles calculations20. They found that two ribbon oxygen atoms on adjacent inner surfaces of H 2 T 3 O 7 , which have a similar bond configuration as the ribbon oxygen atoms in HTO, share a hydrogen atom in the form of a hydroxyl bond and a hydrogen bond.…”

Section: Resultsmentioning

confidence: 99%

The swelling transition of lepidocrocite-type protonated layered titanates into anatase under hydrothermal treatment

Yuan

Besselink

Liao

et al. 2014

Sci Rep

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The common facets of anatase crystals are the (001) and (101) planes. However, the phase transformation from lepidocrocite-type titanate into anatase by hydrothermal processing yields an anatase microstructure with high concentration of exposed (010) planes. The phase transformation of a lepidocrocite-type protonated layered titanate (HTO) into anatase was studied using XRD, TEM, FTIR, and measurement of pH and zeta potential. It was found that HTO is proton-deficient. The phase transformation process begins after uptake of a sufficient number of protons into the lepidocrocite-type structure. With the uptake of protons new hydroxyl groups form on the internal surfaces of the layered titanate and result in a bilayer state of HTO. The phase transformation reaction is a topotactic dehydration reaction in which anatase forms and water is expelled by syneresis.

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Section: Resultsmentioning

confidence: 99%

The swelling transition of lepidocrocite-type protonated layered titanates into anatase under hydrothermal treatment

Yuan

Besselink

Liao

et al. 2014

Sci Rep

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“…It is clearly seen that most of the O atoms on the inner and outer surfaces display outward relaxation that is typical of TiO 2 NTs formed by rolling up a TiO 2 layer. [6][7][8][9][10][11][12][13][14][15][16] For the #8 case, which differs from the #5 case in the wall thicknessfour TiO 2 layers instead of three (Fig. 2, bottom panel), structural optimization does not modify the shape of the square hole.…”

Section: Morphology Of Anatase Tio 2 Ntsmentioning

confidence: 95%

“…TiO 2 NTs can be virtually formed by rolling up thin layers of titania into tubes with different morphology similar to the case of carbon NTs and this approach is used in numerous theoretical investigations of TiO 2 NTs. [6][7][8][9][10][11][12][13][14][15][16] In addition, wrappedlike structures have also been considered. 17 These studies have outlined changes in the stability and band structure to depend on the morphology and wall thickness of TiO 2 NTs.…”

Section: Introductionmentioning

confidence: 99%

Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. II. Nanotubes

Мигас

Филонов

Борисенко

et al. 2014

Phys. Chem. Chem. Phys.

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In the first part [D. B. Migas et al., Phys. Chem. Chem. Phys., 2014, DOI: 10.1039/C3CP54988G] by means of ab initio calculations we have analyzed and discussed anisotropy effects on electronic properties of 〈001〉-, 〈100〉- and 〈110〉-oriented anatase TiO2 nanowires. In this part we present results indicating crucial changes in morphology of anatase TiO2 nanotubes originating from TiO2 nanowires by making a hole along the wire axis. The critical wall thickness has been found to exist for the nanotubes with 〈001〉 and 〈110〉 axes: at smaller thickness their shape can be rounded, squeezed, viewed as conglomerates of nanocrystals and even represented as cylindrical and 'single-walled'-like structures formed without rolling up a thin titania layer into a nanotube. In general, band dispersion near the gap region of TiO2 nanotubes is close to the one of TiO2 nanowires with the same orientation. We have also revealed that optimization of the unit cell parameter along the wire axis and consideration of quantum confinement and surface state effects are important to provide an interpretation of band-gap variation with respect to wall thickness in TiO2 nanotubes.

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“…[37][38][39][52][53][54][55][56][57][58][59][60][61] . These are mainly focused on impurity-free TiO 2 NTs.…”

Section: Introductionmentioning

confidence: 99%

Synergistic Modification of Electronic and Photocatalytic Properties of TiO₂ Nanotubes by Implantation of Au and N Atoms

et al. 2013

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The structural and electronic properties of N-doped, Au-adsorbed, and Au/N co-implanted TiO2 nanotubes (NTs) were investigated by performing first-principle density functional theory (DFT) calculations. For all the possible implanted configurations, the radius and bond length do not change significantly relative to the clean NTs. Our results indicate that the introduction of N into NTs is in favor of implantation of Au, and Au pre-adsorption on the NTs can also enhance the N concentration in NTs. The synergistic stability can be mainly attributed to charge transfer between Au and N atoms. In co-implanted configurations, the empty N 2p states in the band gap are occupied by one electron; denoted by Au 5s states. Thus, the associated electron transition among the valence band, the conduction band and the gap states results in redshift of the light absorption. In addition, the disappearance of N 2p empty states can effectively decrease the photogenerated carrier combination. Therefore, the Au/N implanted NTs should be regarded as a promising photocatalytic material under the visible light region.

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

Cited by 47 publications

References 36 publications

The swelling transition of lepidocrocite-type protonated layered titanates into anatase under hydrothermal treatment

The swelling transition of lepidocrocite-type protonated layered titanates into anatase under hydrothermal treatment

Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. II. Nanotubes

Synergistic Modification of Electronic and Photocatalytic Properties of TiO₂ Nanotubes by Implantation of Au and N Atoms

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

Cited by 47 publications

References 36 publications

The swelling transition of lepidocrocite-type protonated layered titanates into anatase under hydrothermal treatment

The swelling transition of lepidocrocite-type protonated layered titanates into anatase under hydrothermal treatment

Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. II. Nanotubes

Synergistic Modification of Electronic and Photocatalytic Properties of TiO2 Nanotubes by Implantation of Au and N Atoms

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

Synergistic Modification of Electronic and Photocatalytic Properties of TiO₂ Nanotubes by Implantation of Au and N Atoms