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123 results for “TiO2”
Atomistic trajectories from ab-initio molecular dynamics simulations of wetted TiO2 nanoparticle
<p>This repository contains atomistic trajectories from ab-initio molecular dynamics simulations of water and TiO2 nanoparticle described in the paper:</p> <p>E. G. Brandt, L. Agosta and A.P.Lyubartsev, " Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations", Nanoscale, 8, 13385-13398 (2016) DOI: 10.1039/c6nr02791a</p> <p>The trajectories are saved in the .xtc format, and initial structures with specification of atom types are given in the .pdb format.</p> <p>The name of each file contains brief information about the simulated system:</p> <p>TiO2 : composition of the nanoparticle<br> n24 : number of TiO2 units in the nanoparticle<br> anatase/brookite/rutile : type of crystall structure<br> - a number 0 - 30 : number of water molecules in the simulation<br> 2fs - the time step</p> <p>For more details, see the referred paper</p>
Raw Data - Photoelectrolysis of TiO2 is highly localized and the selectivity is affected by the light
<p>The dataset contains raw data that complements the article:</p> <p>Photoelectrolysis of TiO<sub>2</sub> is highly localized and the selectivity is affected by the light, <em>Chemical Engineering Journal</em>, 2022, 136995.</p> <p>C. Iffelsberger, S. Ng, and M. Pumera*</p> <p>https://doi.org/10.1016/j.cej.2022.136995</p> <p>Related to the MSCA Project: 888797 LoCatSpot</p>
Ab-initio molecular dynamics trajectories of fully hydrated TiO2 surfaces
<p>This data set contains trajectories of ab-initio molecular dynamics simulations of TiO<sub>2</sub> surfaces in water described in the paper:</p> <p>L.Agosta, E.G.Brandt and A.P.Lyubartsev<br> "Diffusion and reaction pathways of water near fully hydrated TiO<sub>2</sub> surfaces from ab initio molecular dynamics",<br> J.Chem.Phys., 147, 024704 (2107) doi: http://dx.doi.org/10.1063/1.4991381</p> <p>Trajectories of 6 fully hydrated TiO2 surfaces are stored under respective names. Each trajectory file contains 50 ps of simulation with frames saved every 0.0005 ps. Format: PDB, gzipped.</p> <p> </p>
The influence of the properties of inorganic solvents on the hydrodynamic diameter of TiO2 nanoparticles
<p>In this model the property of a nanomaterial is predicted not on the basis of descriptors characterizing the chemical composition of nanoparticles or physical properties of the initial nanoforms, but on the basis of descriptors describing the dispersion medium (pH, IP, D3_HeteroNonMetals) and the property of nanoparticles dependent on it (Potential ζ). </p> <p>The observed small size of the hydrodynamic diameter of TiO2 in solvents of strong acids and bases compared to other solvents may indicate stronger repulsive interactions between nanoparticles than in the case of other systems. Moreover, in the case of salt solutions, the observed large size of the hydrodynamic diameter of TiO2 may be the result of a thicker electrical layer surrounding the particles in the dispersion system.</p>
Photodegradation of phenol (τOH) by TiO2-based nanophotocatalysts determined in line with the SAPNet methodology
<p>The independent variable (predictor) is the intensity of photoluminescence at 398 nm and with use of logistic regression model connects ability of photocatalytic degradation of phenol (endpoint) with this experimentally derived property. The equation goes as follow:<br> 4.32(±2.10) – 0.051(±0.03)(PL398)</p> <p>The developed model is included into the SAPNet workflow (Structure-Activity Prediction Network). In an additional step of SAPNet workflow developed model correlates the structure of a nanomaterial to the selected endpoint- photodegradation of phenol (τOH) by titanium dioxide synthesized in the presence of ionic liquids (IL). </p> <p>Each sample is described by surface area, the amount of nitrogen and carbon atoms, ionic liquid decomposition rate (ΔIL), molar ratio and the type of cations and anions, that influences photoluminescence </p>
Predictive nano-QSAR modeling of the cytotoxicity using epithelial cells obtained from Chinese hamster ovary (CHO-K1 cell line) for hybrid TiO2-based nanomaterials
<p>Results obtained from developed model indicated that the cytotoxicity of hybrid TiO2-based nanomaterials is related to additive electronegativity (χmix) of studied nanomaterials that are indirectly related to the electron generation and ROS formation. ROS production is the most common toxicity cause as discussed in the literature in the case of nanoparticles. The high efficiency of surface modified TiO2-based semiconductors can be attributed to the involvement of TiO2 band gap (Eg) excitation and absence of noble metals at the TiO2 surface. It can be expected that noble metals (i.e. Pd/Pt) may trap holes (h+), at the same time photo-generated electrons can be then transferred from the valence band to the conduction band of TiO2 and to its surface where redox processes were initiated. Thus, observed reduction of the electron–hole pair recombination influences the reactive oxygen species (ROS) formation and the photocatalytic redox process initiation.</p> <p>Since the electronegativity was positively correlated with the cytotoxicity it can be expected that some ions are released from the TiO2 surface easier than others.</p>
Arsenic(III) photocatalytic oxidation kinetics (using TiO2 and composite TiO2/Fe2O3 photocatalysts)
<p>Data sets on the photocatalytic oxidation of arsenic(III) using TiO<sub>2</sub> and composite TiO<sub>2</sub>/Fe<sub>2</sub>O<sub>3</sub> photocatalysts.</p>
Comparing photoelectrochemical water oxidation, recombination kinetics and charge trapping in the three polymorphs of TiO2
<p>Please find the TA data sets and the model calculation of rutile attached. Note that the data is normalised to the amplitude at 100 us.</p>
Synthesis of [Mim][OTf]-TiO2 catalyst - NCN project OPUS, grant no. 2020/37/B/ST8/00693.
<p>Dataset contains results obtained during the NCN project OPUS, grant no. 2020/37/B/ST8/00693. The file presents the synthetic procedure of [Mim][OTf]-TiO2 catalyst.</p>
Research data on IMVS / IMPS Higher harmonics of the Si Photodioed / TiO2 nanotubes
<p>The following dataset contains research data that is the basis of research article:</p><p>"Higher harmonics of the Intensity Modulated Photocurrent/Photovoltage Spectroscopy Response - a Tool for studying Photoelectrochemical Nonlinearities"</p><p>Contensts of the package are the following:</p><p>a) Experimental results of the IMVS for the photodiode (2-electrode system)</p><ol><li>OCP vs. power density relations [2 files]</li><li>Higher harmonic spectra for varying AC components 10,20,30,40 and 50 % (DC component fixed at 50% = 2 mW) [25 files]</li></ol><p>b) Experimental results of the IMPS for the TiO2 nanotubes (3-electrode system)</p><ol><li>Photocurrent vs. power density relation for polarization potentials 200mV, 400mV, 600mV, 800mV, 1000mV [2 files]</li><li>Higher harmonic spectra for varying AC components 10,20,30,40 and 50% at +1000 mV polarization (DC component fixed at 50% = 2 mW) [20 files]</li><li>Higher harmonic spectra for varying polarization potential 200mV, 400mV, 600mV, 800mV (AC and DC components fixed at 50% and 50%) [31 files]</li></ol>
Figure 3 in Evaluation on reducing toxicity of fluoxastrobine with doped TiO2 nanoparticles
Figure 3. Mortality rates (%) determined in X. laevis embryos and tadpoles exposed to degradation products of FLX (5 mg L-1).
Figure 2 in Evaluation on reducing toxicity of fluoxastrobine with doped TiO2 nanoparticles
Figure 2. (A) LC-MS/MS spectra of 5 mg L-1 FLX with Mn–TiO in 0.15% wt v-1 catalyst in sol before irradiation and (B) after 15 h of 2 UV-C irradiation. (C) LC-MS/MS spectra of 5 mg L-1 FLX with S–TiO in 0.1%wt v-1 catalyst in sol before irradiation and (D) after 10 2 h of UV-C irradiation.
Dataset for Room-Temperature 181Ta(TiO2): An e-γ TDPAC Study
<p>Dataset for room temperature e-γ and γ-γ <sup>181</sup>Ta(TiO<sub>2</sub>) TDPAC spectroscopy as submitted to “Room-Temperature <sup>181</sup>Ta(TiO<sub>2</sub>): An e-γ TDPAC Study”, alongside the programs used for data extraction and analysis<br> <br> Take note that additional instructions are needed to operate the programs included inside this repository. It is wise to send an email to J.G Correia (<a href="mailto:joao@cern.ch">joao@cern.ch</a>) or me to get said additional instructions.</p> <p>Best,<br> Ian Yap Chang Jie </p> <p>iany0003@e.ntu.edu.sg </p> <p>GFIT19 is based upon:</p> <p>"J.G.Correia for GFIT19 and N. P. Barradas for core NNFIT programs (PAC MANual, Lisbon (1992), and N. P. Barradas, M. Rots, A. A. Melo, and J. C. Soares, Physical Review B 47, 8763 (1993). The programs and manuals are freely shared upon request to J.G. Correia: <a href="mailto:joao@cern.ch">joao@cern.ch</a>.”</p> <p>Nightmare is based upon:</p> <p><em>Nightmare (MDI)</em>, Version RC 3 (1.2.0.247); Copyright (2005–2010) from the group Reiner Vianden and (2008–2010) Ronan Nédélec; Bonn University, North Rhine-Westphalia, Germany, 2010.</p> <p>Interlude is based upon:</p> <p>Horta, J.; Silva, D. Interlude, Copyright (2000–2002) from Leipzig University © JL.</p> <p> </p>
Dataset to "Hydrogen induced trap states in TiO2 probed by resonant X-ray photoemission"
<p>Dataset to "Hydrogen induced trap states in TiO2 probed by resonant X-ray photoemission" as published in Proceedings of the International Conference on X-Ray Lasers 2020</p>
Dataset to accompany publication "Photodeposition-Based Synthesis of TiO2@IrOx Core-Shell Catalyst for Proton-Exchange Membrane Water Electrolysis with Low Iridium Loading"
<h2>Dataset description</h2> <p>This dataset provides the raw data for the manuscript "Photodeposition-Based Synthesis of TiO<sub>2</sub>@IrO<sub>x</sub> Core-Shell Catalyst for Proton-Exchange Membrane Water Electrolysis with Low Iridium Loading"<strong> </strong>published in <em>Advanced Science </em>on 14 June 2024 (DOI: <a href="https://doi.org/10.1002/advs.202402991">https://doi.org/10.1002/advs.202402991</a>).</p> <p>The data consists of:</p> <ol> <li>XRD pattern of TiO<sub>2</sub>@IrO<sub>x</sub> (40 wt% Ir) as shown in Fig. 3e.</li> <li>XPS spectra of 3 samples: <strong>2.1</strong> TiO<sub>2</sub>@IrO<sub>x</sub> (40 wt% Ir) as shown in Fig. 3f.; <strong>2.2 </strong>TiO<sub>2</sub>@IrO<sub>x</sub> (only shell) as shown in Fig. 3g; <strong>2.3</strong> TiO<sub>2</sub>@IrO<sub>x</sub> (photodeposited seeds) as shown in Fig. S8.</li> <li>Datasets for NanoCT of the TiO<sub>2</sub>@IrO<sub>x</sub> catalyst layer as shown in Fig. 5 a-c : <strong>3.1</strong> HRES Tilt series; <strong>3.2 </strong>reconstructed slices.</li> </ol> <h2>Abstract</h2> <p>The widespread application of green hydrogen production technologies requires cost reduction of crucial elements. To achieve this, a viable pathway to reduce the iridium loading in proton exchange membrane water electrolysis (PEMWE) is explored. Herein, we present a scalable synthesis method based on a photodeposition process for a TiO<sub>2</sub>@IrO<sub>x</sub> core-shell catalyst with a reduced iridium content as low as 40 wt%. Using this synthesis route, we obtain titania support particles homogeneously coated with a thin iridium oxide shell of only 2.1 ± 0.4 nm. The catalyst exhibits not only high ex situ activity, but also decent stability compared to commercially available catalysts. Furthermore, the unique core-shell structure provides a threefold increased electrical powder conductivity compared to structures without the shell. In addition, the low iridium content facilitates the fabrication of sufficiently thick catalyst layers at decreased iridium loadings mitigating the impact of crack formation in the catalyst layer during PEMWE operation. We demonstrate that the novel TiO<sub>2</sub>@IrO<sub>x</sub> core-shell catalyst clearly outperforms the commercial reference in single-cell tests with an iridium loading below 0.3 mg<sub>Ir</sub> cm<sup>‑2 </sup>exhibiting a superior iridium-specific power density of 17.9 kW g<sub>Ir</sub><sup>-1 </sup>compared to 10.4 kW g<sub>Ir</sub><sup>-1 </sup>for the commercial reference.</p>
For METADATA evaluation: TSEM image of TiO2 particles from UNITO trials
TSEM (more 'material/thickness' sensitive, see 'Signal A= SE'). Don't be confused by 'SE'. It means in fact 'transmission mode'.
Dataset for Fast Li-ion Storage and Dynamics in TiO2 Nanoparticle Clusters Probed by Smart Scanning Electrochemical Cell Microscopy
<p>This dataset provides the raw data to the manuscript </p> <p><strong>"Fast Li-ion Storage and Dynamics in TiO<sub>2</sub> Nanoparticle Clusters Probed by Smart Scanning Electrochemical Cell Microscopy"</strong> published in Angewandte Chemie International Edition.</p> <p>Specifically, the following measurements are provided:</p> <ul> <li>Powder XRD data for the commercial anatase TiO<sub>2</sub>.</li> <li>Cyclic voltammetry data from SECCM measurements.</li> <li>SEM images of the TiO<sub>2</sub> nanoparticles after SECCM tip landing and electrochemical measurement.</li> </ul>
Dataset for "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO2 and Au/TiO2 Aerogel Photocatalysts for Efficient Hydrogen Production in the Gas Phase"
<p>This dataset is related to "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO<sub>2</sub> and Au/TiO<sub>2</sub> Aerogel Photocatalysts for Efficient Hydrogen Production in the Gas Phase" published in <em> Chemistry of Materials</em> <strong>2023</strong> <em>35</em> (10), 3849-3858.</p> <p>Each file contains the dataset for the respective Figure.</p> <p><strong>File 'Figure 1': </strong>Optical Photograph and SEM images of a 3D printed TiO<sub>2</sub> aerogel.</p> <p><strong>File 'Figure 2': </strong>The subdirectory <em>'absorbed'</em> contains data for the calculation of the light absorption of unstructured, sc-structured, and fcc-structured aerogels. A more detailed description is presented in the <em>'readme</em>' file. The subdirectory <em>'flux_time_resolved'</em> contains data for the calculation of the time-resolved flux in a fcc-structured aerogel. A more detailed description is presented in the readme file.</p> <p><strong>File 'Figure 3': </strong>Measured and calculated data of the pressure drop of unstructured, sc-structured, and fcc-structured aerogels. Images of the velocity profile. Images of simulated velocity profiles of an sc-structured aerogel without and with a surrounding wall. The simulations were performed in COMSOL.</p> <p><strong>File 'Figure 4': </strong>Data of the hydrogen evolution experiments.</p> <p><strong>File 'Figure SI1 and Table SI1': </strong>Data of nitrogen physisorption experiments. <em>'Figure_SI1-sample-identification'</em> contains a list to assign the dataset to the respective subfigures in Figure SI1. <em>'Table_SI1-sample-identification' </em>contains a list to assign the dataset to the respective entry in Table SI1.</p> <p><strong>File 'Figure SI2': </strong>Data of the hydrogen evolution experiments with a gas stream containing pure water and a water/methanol mixture, respectively.</p> <p><strong>File 'Figure SI3': </strong>Data of the UV cleaning experiment.</p> <p><strong>File 'Figure SI4': </strong>Chromatograms recorded during hydrogen evolution experiments to discuss the formation of side products.</p> <p><strong>File 'Figure SI5':</strong> Data of two consecutive hydrogen evolution experiments.</p> <p><strong>File 'Figure SI6': </strong>Data of the hydrogen evolution experiments for an fcc-structured and sc-structured TiO<sub>2</sub> aerogel of similar light absorption. Image of a simulated velocity profiles for an unstructured aerogel. The simulation were performed in COMSOL.</p> <p><strong>File 'Figure SI7': </strong>Data of an hydrogen evolution experiments of an fcc-structured TiO<sub>2</sub> aerogel for flow rates in a range of 1.25 to 20 mL min<sup>-1</sup>.</p> <p><strong>File 'Figure SI8': </strong>TEM/STEM images including EDX mapping of an Au/TiO<sub>2</sub> aerogel fragment.</p> <p><strong>File 'Figure SI9': </strong>Data of the hydrogen evolution, the irradiance of the LED, and the amount of water and methanol.</p> <p><strong>File 'Figure SI10': </strong>Attenuated total reflection infrared spectra of TiO<sub>2</sub> nanoparticle powder and aerogel after UV cleaning.</p> <p><strong>File 'Figure SI11': </strong>XRD pattern of TiO<sub>2</sub> nanoparticles and a reference of anatase TiO<sub>2</sub>.</p> <p><strong>File 'Figure SI12': </strong>Data of hydrogen evoltion for TiO<sub>2</sub> nanoparticle powders.</p> <p><strong>File 'Figure SI13': </strong>Transmission and reflectance spectra of a TiO<sub>2</sub> aerogel.</p> <p><strong>File 'Figure SI14': </strong>Calculated transmission and reflectance for an optical thickness and a scattering albedo in a range of 0 to 5 and 0 to 1, respectively. The data was calculated by solving the radiative transfer equation, as implemented in the DISORT algorithm. A more detailed description of the calculation and data processing is provided in the <em>'readme'</em> file. The code of the DISORT algorithm is provided in the <em>'DISORT'</em> subdirectory.</p> <p><strong>File 'Figure SI16': </strong>Data of the derived absorption and scattering coefficient.</p> <p><strong>File 'Figure SI17': </strong>Data of the light absorption and the scattering coefficient. The <em>'readme'</em> file contains a description of the data processing for the light absorption dataset.</p>
Interaction of biomolecules with anatase, rutile and amorphous TiO2 surfaces: A molecular dynamics study / supplement
<ul> <li>S1 File - Short videos representing the interaction of the 6 different biomolecules (KGD, KRSR, LGD, LRSR, RGD and RSR) with the 3 different TiO<sub>2</sub> surface (anatase, amorphous and rutile).</li> <li>S2 File - A representative trajectory file of the LRSR peptide and amorphous TiO<sub>2</sub> surface MD simulation without the ions and water molecules.</li> <li>S3 File - Force-distance curve data for the binding energy calculations.</li> </ul>
Occupational exposure dataset for TiO2, carbon black and TiO2 and Ag;X
<p>The size-resolved emission rate distributions of the nanomaterials supported by occupational exposure web application (<a href="https://aerosol.cloud.nanosolveit.eu/">https://aerosol.cloud.nanosolveit.eu/</a>) hosted on NanoSolveIT Cloud Platform. distributions are based on experimental data from:<br> <br> <br> A. J. Koivisto, T. Hussein, R. Niemelä, T. Tuomi and K. Hämeri, Impact of particle emissions of new laser printers on modeled office room, Atmos. Environ., 2010, 44(17), 2140–2146.<br> <br> V. Gomez, M. Levin, A. T. Saber, S. Irusta, M. Dal Maso and R. Hanoi, et al., Comparison of Dust Release from Epoxy and Paint Nanocomposites and Conventional Products during Sanding and Sawing, Ann. Occup. Hyg., 2014, 58(8), 983–994.<br> <br> A. J. Koivisto, A. C. Ø. Jensen, K. I. Kling, J. Kling, H. C. Budtz and I. K. Koponen, et al., Particle emission rates during electrostatic spray deposition of TiO2 nanoparticlebased photoactive coating, J. Hazard. Mater., 2018, 341, 218–227.<br> <br> 1 A. J. Koivisto, K. I. Kling, A. S. Fonseca, A. B. Bluhme, M. Moreman and M. Yu, et al., Dip coating of air purifier ceramic honeycombs with photocatalytic TiO2 nanoparticles: A case study for occupational exposure, Sci. Total Environ., 2018, 630, 1283–1291.<br> <br> <br> Details for the usage of the database can be found in:<br> <br> P. Tsiros, N. Cheimarios, A. Tsoumanis, A.C.O. Jensen, G. Melagraki, I. Lynch, H. Sarimveis, A. Afantitis, “Towards an in silico Integrated Approach for Testing and Assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution”, Environmental Science: Nano, 9, 1282, (2022).<br> https://pubs.rsc.org/en/content/articlelanding/2022/en/d1en00956g</p>
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