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Band Alignment and Controllable Electron Migration between Rutile and Anatase TiO2.

ABSTRACT: TiO2 is the most promising semiconductor for photocatalytic splitting of water for hydrogen and degradation of pollutants. The highly photocatalytic active form is its mixed phase of two polymorphs anatase and rutile rather than their pristine compositions. Such a synergetic effect is understood by the staggered band alignment favorable to spatial charge separation. However, electron migration in either direction between the two phases has been reported, the reason of which is still unknown. We determined the band alignment by a novel method, i.e., transient infrared absorption-excitation energy scanning spectra, showing their conduction bands being aligned, thus the electron migration direction is controlled by dynamical factors, such as varying the particle size of anatase, putting electron or hole scavengers on either the surface of anatase or rutile phases, or both. A quantitative criterion capable of predicting the migration direction under various conditions including particle size and surface chemical reactions is proposed, the predictions have been verified experimentally in several typical cases. This would give rise to a great potential in designing more effective titania photocatalysts.

SUBMITTER: Mi Y

PROVIDER: S-EPMC4500998 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Three-phase junction for modulating electron-hole migration in anatase-rutile photocatalysts.

Project description:The heterophase solid-solid junction as an important type of structure unit has wide applications for its special mechanics and electronic properties. Here we present a first three-phase atomic model for the anatase-rutile TiO2 heterophase junction and determine its optical and electronic properties, which leads to resolution of the long-standing puzzles on the enhanced photocatalytic activity of anatase-rutile photocatalysts. By using a set of novel theoretical methods, including crystal phase transition pathway sampling, interfacial strain analysis and first principles thermodynamics evaluation of holes and electrons, we identify an unusual structurally ordered three-phase junction, a layer-by-layer "T-shaped" anatase/TiO2-II/rutile junction, for linking anatase with rutile. The intermediate TiO2-II phase, although predicted to be only a few atomic layers thick in contact with anatase, is critical to alleviate the interfacial strain and to modulate photoactivity. We demonstrate that the three-phase junction acts as a single-way valve allowing the photogenerated hole transfer from anatase to rutile but frustrating the photoelectron flow in the opposite direction, which otherwise cannot be achieved by an anatase-rutile direct junction. This new model clarifies the roles of anatase, rutile and the phase junction in achieving high photoactivity synergistically and provides the theoretical basis for the design of better photocatalysts by exploiting multi-phase junctions.

| S-EPMC5659171 | biostudies-literature

Transcriptomic study of NR8383 rat macrophages cells following exposure to TiO2 (NM105, p25 anatase/rutile)

Project description:To identify differentially expressed genes and key biological pathways that define toxicity following nanomaterial exposure, we performed microarray analyses on NR8383 macrophages exposed for 4 h to 3 cm²/cm² of TiO2 (NM105, p25 anatase/rutile). This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement N°. 686098

2023-08-18 | GSE156509 | GEO

First-Principles Band Alignments at the Si:Anatase TiO2 Interface

Project description:TiO2 has been identified as a promising electron

| S-EPMC10249118 | biostudies-literature

Acidic Peptizing Agent Effect on Anatase-Rutile Ratio and Photocatalytic Performance of TiO2 Nanoparticles.

Project description:TiO2 nanoparticles were synthesized from titanium isopropoxide by a simple peptization method using sulfuric, nitric, and acetic acids. The effect of peptizing acid on physicochemical and photocatalytic properties of TiO2 powders was studied. The structural properties of synthesized TiO2 powders were analyzed by using XRD, TEM, N2-physisorption, Raman, DR UV-vis, FTIR, and X-ray photoelectron spectroscopy techniques. The characterization results showed that acetic acid peptization facilitated the formation of pure anatase phase after thermal treatment at 500 °C; in contrast, nitric acid peptization led to a major rutile phase formation (67%). Interestingly, the sample peptized using sulfuric acid yielded 95% anatase and 5% rutile phases. The photocatalytic activity of synthesized TiO2 nanoparticles was evaluated for degradation of selected organic dyes (crystal violet, methylene blue, and p-nitrophenol) in aqueous solution. The results confirmed that the TiO2 sample peptized using nitric acid (with rutile and anatase phases in 3:1 ratio) offered the highest activity for degradation of organic dyes, although, TiO2 samples peptized using sulfuric acid and acetic acid possessed smaller particle size, higher band gap energy, and high surface area. Interestingly, TiO2 sample peptized with nitric acid possessed relatively high theoretical photocurrent density (0.545 mAcm-2) and pore diameter (150 Å), which are responsible for high electron-hole separation efficiency and diffusion and mass transportation of organic reactants during the photochemical degradation process. The superior activity of TiO2 sample peptized with nitric acid is due to the effective transfer of photogenerated electrons between rutile and anatase phases.

| S-EPMC5807258 | biostudies-literature

New Understanding of the Difference in Filtration Performance between Anatase and Rutile TiO2 Nanoparticles through Blending into Ultrafiltration PSF Membranes.

Project description:The blending of nanomaterials into a polymeric matrix is a method known for its ability, under certain circumstances, to lead to an improvement in membrane properties. TiO2 nanoparticles have been used in membrane research for the last 20 years and have continuously shown promise in this field of research. Polysulfone (PSf) membranes were obtained through the phase inversion method, with different TiO2 nanoparticle concentrations (0, 0.1, 0.5, and 1 wt.%) and two types of TiO2 crystalline structure (anatase and rutile), via the addition of commercially available nanopowders. Research showed improvement in all studied properties. In particular, the 0.5 wt.% TiO2 rutile membrane recorded an increase in permeability of 139.7% compared to the control membrane. In terms of overall performance, the best nanocomposite membrane demonstrated a performance index increase of 71.1% compared with the control membrane.

| S-EPMC8625676 | biostudies-literature

Why is anatase a better photocatalyst than rutile?--Model studies on epitaxial TiO2 films.

Project description:The prototypical photocatalyst TiO2 exists in different polymorphs, the most common forms are the anatase- and rutile-crystal structures. Generally, anatase is more active than rutile, but no consensus exists to explain this difference. Here we demonstrate that it is the bulk transport of excitons to the surface that contributes to the difference. Utilizing high -quality epitaxial TiO2 films of the two polymorphs we evaluate the photocatalytic activity as a function of TiO2-film thickness. For anatase the activity increases for films up to ~5 nm thick, while rutile films reach their maximum activity for ~2.5 nm films already. This shows that charge carriers excited deeper in the bulk contribute to surface reactions in anatase than in rutile. Furthermore, we measure surface orientation dependent activity on rutile single crystals. The pronounced orientation-dependent activity can also be correlated to anisotropic bulk charge carrier mobility, suggesting general importance of bulk charge diffusion for explaining photocatalytic anisotropies.

| S-EPMC3918909 | biostudies-other

Screening Doping Strategies To Mitigate Electron Trapping at Anatase TiO2 Surfaces.

Project description:Nanocrystalline anatase titanium dioxide is an efficient electron transport material for solar cells and photocatalysts. However, low-coordinated Ti cations at surfaces introduce low-lying Ti 3d states that can trap electrons, reducing charge mobility. Here, a number of dopants (V, Sb, Sn, Zr, and Hf) are examined to replace these low-coordinated Ti cations and reduce electron trapping in anatase crystals. V, Sb, and Sn dopants act as electron traps, while Zr and Hf dopants are found to prevent electron trapping. We also show that alkali metal dopants can be used to fill surface traps by donating electrons into the 3d states of low-coordinated Ti ions. These results provide practical guidance on the optimization of charge mobility in nanocrystalline TiO2 by doping.

| S-EPMC7011776 | biostudies-literature

Photocatalytic Oxidation of Propane Using Hydrothermally Prepared Anatase-Brookite-Rutile TiO2 Samples. An In Situ DRIFTS Study.

Project description:Photocatalytic oxidation of propane using hydrothermally synthesized TiO2 samples with similar primary crystal size containing different ratios of anatase, brookite and rutile phases has been studied by measuring light-induced propane conversion and in situ DRIFTS (diffuse reflectance Fourier transform infrared spectroscopy). Propane was found to adsorb on the photocatalysts, both in the absence and presence of light. The extent of adsorption depends on the phase composition of synthesized titania powders and, in general, it decreases with increasing rutile and brookite content. Still, the intrinsic activity for photocatalytic decomposition of propane is higher for photocatalysts with lower ability for propane adsorption, suggesting this is not the rate-limiting step. In situ DRIFTS analysis shows that bands related to adsorbed acetone, formate and bicarbonate species appear on the surface of the photocatalysts during illumination. Correlation of propane conversion and infrared (IR) data shows that the presence of formate and bicarbonate species, in excess with respect to acetone, is composition dependent, and results in relatively low activity of the respective TiO2. This study highlights the need for precise control of the phase composition to optimize rates in the photocatalytic oxidation of propane and a high rutile content seems to be favorable.

| S-EPMC7407931 | biostudies-literature

Enhanced Photocatalytic Antibacterial Properties of TiO2 Nanospheres with Rutile/Anatase Heterophase Junctions and the Archival Paper Protection Application.

Project description:TiO2 has been generally studied for photocatalytic sterilization, but its antibacterial activities are limited. Herein, TiO2 nanospheres with rutile/anatase heterophase junctions are prepared by a wet chemical/annealing method. The large BET surface area and pore size are beneficial for the absorption of bacteria. The rutile/anatase heterojunctions narrow the bandgap, which enhances light absorption. The rutile/anatase heterojunctions also efficiently promote the photogenerated carriers' separation, finally producing a high yield of radical oxygen species, such as •O2- and •OH, to sterilize bacteria. As a consequence, the obtained TiO2 nanospheres with rutile/anatase heterojunctions present an improved antibacterial performance against E. coli (98%) within 3 h of simulated solar light irradiation, exceeding that of TiO2 nanospheres without annealing (amorphous) and TiO2 nanospheres annealing at 350 and 550 °C (pure anatase). Furthermore, we design a photocatalytic antibacterial spray to protect the file paper. Our study reveals that the TiO2 nanospheres with rutile/anatase heterojunctions are a potential candidate for maintaining the durability of paper in the process of archival protection.

| S-EPMC8539383 | biostudies-literature

Self-induced synthesis of phase-junction TiO2 with a tailored rutile to anatase ratio below phase transition temperature.

Project description:The surface phase junction of nanocrystalline TiO2 plays an essential role in governing its photocatalytic activity. Thus, facile and simple methods for preparing phase-junction TiO2 photocatalysts are highly desired. In this work, we show that phase-junction TiO2 is directly synthesized from Ti foil by using a simple calcination method with hydrothermal solution as the precursor below the phase transition temperature. Moreover, the ratio of rutile to anatase in the TiO2 samples could be readily tuned by changing the ratio of weight of Ti foil to HCl, which is used as the hydrothermal precursor, as confirmed by the X-ray diffraction analysis. In the photocatalytic reaction by the TiO2 nanocomposite, a synergistic effect between the two phases within a certain range of the ratio is clearly observed. The results suggest that an appropriate ratio of anatase to rutile in the TiO2 nanocomposite can create more efficient solid-solid interfaces upon calcination, thereby facilitating interparticle charge transfer in the photocatalysis.

| S-EPMC4750061 | biostudies-literature

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