Influence of sol counter-ions on the anatase-to-rutile phase transformation and microstructure of nanocrystalline TiO<sub>2</sub>

Tobaldi, David Maria; Pullar, Robert C.; Gualtieri, Alessandro; Sobrido, Ana Jorge; Binions, Russell; McMillan, Paul F.; Seabra, M.P.; Labrincha, J.A.

doi:10.1039/c4ce02494j

Cited by 11 publications

(5 citation statements)

References 63 publications

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“…As discussed more in detail in the SI, during all the dynamics runs, surface relaxation took place in agreement with experimental data and theoretical calculations. − However, the effect is not prominent and affects mainly the interfaces, where the dyes and the top layer of the slab are mutually attracted.…”

Section: Results and Discussionsupporting

confidence: 69%

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Monti

Pastore

et al. 2016

J. Phys. Chem. C

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A coherent account of adsorption modes, dynamics, selfaggregation, and spectroscopic properties of an indoline organic dye adsorbed on TiO 2 anatase (101) substrates is reported. The study is performed by combining reactive molecular dynamics (reaxFF) simulations with time-dependent density functional theory calculations, and the reliability of the results is assessed through comparison with theoretical and experimental data available in the literature. The use of a theoretical multilevel approach has proven to be crucial to gain a deep understanding, at an atomistic level, of the morphology and electronic properties of dye-sensitized heterogeneous interfaces. A realistic description of the functionalized anatase (101) interface, where a variety of binding modes are present, has been achieved by means of extensive molecular dynamics simulations of the adsorption of dye clusters made of different molecular units on medium/large size TiO 2 anatase slabs. Our results disclose that the main driving forces toward formation of ordered surface aggregates are π stacking and T-shaped interactions between the aromatic rings of the donor moiety of the molecules, as well as the tendency to maximize the anchoring points with the surface. The dye aggregates were found to be organized in domains, characterized by a different orientation of the packing units, and, in the high coverage limit, presenting a certain degree of short-to-medium range order.

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Section: Results and Discussionsupporting

confidence: 69%

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Monti

Pastore

et al. 2016

J. Phys. Chem. C

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“…These conclusions were found to be extendable to the rest of as-synthesized xerogels independently of their Nd 3+ -dopant content. This phase composition is well understood considering that anatase is the thermodynamically stable polymorph when the TiO2 particles have sizes at the nanoscale [14], with brookite and rutile being common byproducts of the sol-gel synthesis [15][16][17]. The TEM characterization of the as-synthesized xerogels confirms the deductions made by XRD.…”

Section: Characterization By Xrd Hrem and Xrtdsupporting

confidence: 64%

Influence of Nd3+ Doping on the Structure, Thermal Evolution and Photoluminescence Properties of Nanoparticulate TiO2 Xerogels

Colomer

Roa

Ortiz

et al. 2020

Journal of Alloys and Compounds

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“…This temperature was reported to be around 600 C in a review paper published in 2011 [40]. However there are studies reporting that phase transformation may start at relatively lower temperatures (lower than 450 C) depending on the chemicals, their purity and the powder synthesis method [41,42]. The powder crystallite size increased from 15 to over 100 nm while lattice strain decreased with increasing heat treatment temperature.…”

Section: Nanophase Evolution Of Undoped Tio 2 Powdersmentioning

confidence: 99%

The effect of rare earth element doping on the microstructural evolution of sol-gel titania powders

Yurtsever

Çiftçioğlu

2017

Journal of Alloys and Compounds

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The development of a better understanding of the low temperature nanophase evolution of high surface area titania (TiO 2 ) based powders is essential for their use in photocatalytic applications. A series of rare earth (RE) element doped TiO 2 powders were prepared by sol-gel processing. The effects of RE doping level, ionic size and heat treatment temperature on the nanophase structure evolution and the dopant ion location in TiO 2 main matrix were investigated. Anatase was determined to be the main phase up to 900 C at all doping levels for all REs. Anatase to rutile phase transformation was inhibited by RE doping. The inhibitory effect of REs increased with increasing ionic radius. Oxide phases of La, Nd, Pr, Sm were not present up to 5% and Nd 4 Ti 9 O 24 phase was formed at 10% doping level at 800 C. The formation of RE 2 Ti 2 O 7 phases were determined for the REs with relatively lower ionic radii at 800 C.

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Influence of sol counter-ions on the anatase-to-rutile phase transformation and microstructure of nanocrystalline TiO₂

Abstract: Amongst nanomaterials, metal oxides play an increasingly dominant role, with titanium dioxide (titania, TiO2) being widely used for various applications, such as light-to-energy conversion and storage, and photocatalysis.

Cited by 11 publications

References 63 publications

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Influence of Nd3+ Doping on the Structure, Thermal Evolution and Photoluminescence Properties of Nanoparticulate TiO2 Xerogels

The effect of rare earth element doping on the microstructural evolution of sol-gel titania powders

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Influence of sol counter-ions on the anatase-to-rutile phase transformation and microstructure of nanocrystalline TiO2

Abstract: Amongst nanomaterials, metal oxides play an increasingly dominant role, with titanium dioxide (titania, TiO2) being widely used for various applications, such as light-to-energy conversion and storage, and photocatalysis.

Cited by 11 publications

References 63 publications

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Influence of Nd3+ Doping on the Structure, Thermal Evolution and Photoluminescence Properties of Nanoparticulate TiO2 Xerogels

The effect of rare earth element doping on the microstructural evolution of sol-gel titania powders

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Influence of sol counter-ions on the anatase-to-rutile phase transformation and microstructure of nanocrystalline TiO₂