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74 results for “Metal Oxidation”
Hierarchically Porous Reduced Graphene Oxide Coated with Metal-Organic Framework HKUST-1 for Enhanced Hydrogen Gas Affinity
<p>Metal organic frameworks (MOFs) are crystalline porous materials with interconnected pores and have been actively explored for various gas storage, separation and conversion applications due to their structural tunability. While the micropores (<2 nm) in MOFs are essential for increased gas affinity, these small pores significantly decrease the mass transport kinetics. One way to address this challenge is to develop hierarchically porous MOFs with interconnected micro-, meso- and macropores. Whereas these MOFs can be formed by using soft/hard templates or by creating pores through post-modification, it can also be achieved by growing MOFs on structural templates such as porous carbons i.e., reduced graphene oxide. The latter strategy can enable the introduction of hierarchical porosity, while creating a synergistic effect to simultaneously improve both mechanical property and gas affinity by creating pores at the interface. In this direction, we demonstrated that the coating of HKUST-1 onto a porous reduced graphene oxide (HRGO) led to the formation of a hierarchically porous structure, namely, HKUST-1@HRGO with increased affinity towards H2 gas. While the isosteric heats of adsorption (<em>Q</em><sub>st</sub>) values for H2 were found to be 7.7, 6.9 and 6.7 kJ mol<sup>-1</sup> for HRGO, HKUST-1 and the physical mixture of HKUST-1 and HRGO, respectively, at zero coverage, that of HKUST-1@HRGO composite revealed a significant increase up to 9.26 kJ mol<sup>-1 </sup>,<sup> </sup>thus clearly demonstrating not only the synergetic effect between HKUST-1 and the reduced graphene oxide and also the critical role interfacial pores as high affinity binding sites.</p> <p> </p>
Data from: Design and tailoring of inks for inkjet patterning of metal oxides
<p>Inkjet printing has become a promising, efficient, inexpensive, scalable technique for materials deposition, mask-less and digital patterning in many device applications. Meanwhile, the ink preparation remains a challenge especially for printing functional oxide materials. Based on the principles of inkjet printing (especially relevant for piezoelectric drop-on-demand inkjet printer) and the process of the conversion of liquid ink into solid thin films of oxide materials, we present two approaches to the design and tailoring of inks: (i) oxide particle suspensions (e.g., SiO2, TiO2, Fe3O4), and (ii) metal-acetates precursor solutions for directly printing oxide thin films (e.g., ZnO, MgO, ITO and forth). The solution inks are stable, and produce tunable oxide films with high density and smooth surface. For some of the inks containing multi-type acetates with possible phase separation even before calcinations, we have developed a chelating procedure in order to tailor the films into single phase homogeneity. The work lays a foundation for inkjet printing of oxides for functional applications in electronic, photonic and energy devices.</p>
Enhanced Sequestration of Organic Matter and Phosphate by Fe-oxides Generated from Abiotic Fe(II) Oxidation in the Presence of Heavy Metals
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Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron-Triazolate Metal–Organic Framework
<p>Dataset to accompany "Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron-Triazolate Metal–Organic Framework" by Andrew S. Rosen, Justin M. Notestein, and Randall Q. Snurr</p>
Mapping out the aqueous surface chemistry of metal oxide nanocrystals; carboxylate, phosphonate and catecholate ligands
<p>Data underlying the figures in the publication “Mapping out the aqueous surface chemistry of metal oxide nanocrystals; carboxylate, phosphonate and catecholate ligands”, published in JACS Au.</p> <p> </p> <p>Table of contents:</p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and it can be opened/edited with the software IGOR Pro 8.0 or higher.</p> <p><strong>1. Figure 1.pxp</strong>: Experimental data for <em>Figure 1</em>. (A) Solvothermal synthesis of HfO<sub>2</sub> nanocrystals starting from 1 equivalent Hf(O-tBu)<sub>4</sub> and 80 equivalents benzyl alcohol. (B) <sup>1</sup>H NMR spectra (normal or diffusion filtered) of MEEAA functionalized HfO<sub>2</sub> NCs in different solvents. The α and β resonances belong to the residual hydroxyl and methyl groups of methanol, respectively. (C) Transmission Electron Microscopy (TEM) image of the synthesized HfO<sub>2</sub> NCs. The NC diameter of the quasi-spherical NCs was calculated after measuring the surface area of at least 150 NCs and calculated the diameter as if it was a circle. A size distribution histogram and a zoomed-in image of a singular NC can be seen respectively in the bottom left and the top right corner.</p> <p><strong>2. Figure 2.pxp</strong>: Experimental data for <em>Figure 2</em>. (A) Ligand exchange performed between MEEAA functionalized NCs and PA-PEG. (B) <sup>1</sup>H NMR reference spectra in MeOD of the free ligands as reference and the stepwise titration of MEEAA functionalized NCs with PA-PEG, equivalents are with respect to the total amount of MEEAA present. (C) <sup>31</sup>P NMR spectra (4096 scans) in MeOD for the stepwise titration of MEEAA functionalized NCs with PA-PEG, broadened signals are indicative of NC binding. (D) Diffusion filtered <sup>1</sup>H NMR spectra of MEEAA functionalized NCs in MeOD after addition of 1.3 equivalents of PA-PEG. Signals arising from bound MEEAA are denoted in red, signals arising from PA-PEG are denoted in striped blue. CNC = 1210 µmol.L<sup>-1</sup>, corresponding to 34 mg NCs of this size in 0.5 ml MeOD. Resonances denoted as * are unidentified impurities.</p> <p><strong>3. Figure 3.pxp</strong>: Experimental data for <em>Figure 3. </em>Diffusion filtered <sup>1</sup>H NMR spectrum of the NC suspension in MeOD at 1.3 equivalents PA-hex-PEG added.</p> <p><strong>4. Figure 4.pxp</strong>: Experimental data for <em>Figure 4.</em> (A) and (B) <sup>31</sup>P NMR spectra of PA-PEG and PA-hex-PEG functionalized NCs at different D<sub>2</sub>O volume %. (C) Free ligand fraction for PA-PEG and PA-hex-PEG at different D<sub>2</sub>O volume %, determined by peak deconvolution.</p> <p><strong>5. Figure 5.pxp</strong>: Experimental data for <em>Figure 5.</em> (A) Ligand exchange performed between MEEAA functionalized NCs and nitrodopamine-mPEG. (B) <sup>1</sup>H NMR spectra before and after the ligand exchange titration performed in D<sub>2</sub>O with nitrodopamine-mPEG. 1.5 equivalents of nitrodopamine-mPEG were added and the pH was kept above 5 at all times during addition, the purified nitrodopamine functionalized NC spectrum was measured at pH = 7.4. CNC = 128 µmol.L<sup>-1</sup>, corresponding to 14.4 mg NCs of this size in 2 ml D<sub>2</sub>O.</p> <p><strong>6. Figure 6.pxp</strong>: Experimental data for <em>Figure 6. </em>Effect of pH on ligand binding and stability in water for purified NCs functionalized with PA-PEG, PA-hex-PEG and nitrodopamine-mPEG. (A) Bound and unbound ligand fraction in D<sub>2</sub>O based on NMR peak deconvolution at different pH values. (B) Z-average value of NCs in DLS at different pH values. (C) Zeta potential of the NCs at different pH values. All measurements were performed at constant ionic strength (0.01 mol.L<sup>-1</sup> NaCl) at 25°C</p> <p><strong>7. Figure 7.pxp</strong>: Experimental data for <em>Figure 7.</em> Stability of functionalized NCs in different concentrations of phosphate buffered saline (PBS) at pH 7.4 and 25°C. (A) Colloidal stability of functionalized nanocrystals measured using DLS z-average values at different PBS concentrations. (B) Stability of functionalized NCs in 2X PBS over time at pH 7.4 and 25°C.</p> <p><strong>8. Figure 9.pxp</strong>: Experimental data for <em>Figure 9.</em> UV-VIS spectra of purified nitrodopamine-mPEG functionalized NCs at different pH values in H2O.</p> <p> </p>
Complexation and Disproportionation of Group 4 Metal (Alkoxy) Halides with Phosphine Oxides
<p>Data of the figures in the publication <strong>"Complexation and Disproportionation of Group 4 Metal (Alkoxy) Halides with Phosphine Oxides" </strong>published in Dalton Transactions: <a href="https://doi.org/10.1039/D4DT01299B">https://doi.org/10.1039/D4DT01299B</a><strong><br></strong></p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and SI and they can be opened/edited with the software IGOR Pro 6.3 or higher. PowerPoint files are available for Figures 1 and S1, and ChemDraw files for Figures 4 and S12.</p>
Three-dimensional atomic interface between metal and oxide in Zr-ZrO2 nanoparticles
<p>Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the three-dimensional (3D) atomic metal-oxide interfaces remains limited because of their inherent structural complexity and limitations of conventional two-dimensional imaging techniques. Here, we determine the 3D atomic structure of metal-oxide interfaces in zirconium-zirconia nanoparticles using atomic-resolution electron tomography. We quantitatively analyze the atomic concentration and the degree of oxidation, and find the coherency and translational symmetry of the interfaces are broken. Atoms at the interface have low structural ordering, low coordination and elongated bond length. Moreover, we observe porous structures such as Zr vacancies and nano-pores and investigate their distribution. Our findings provide a clear 3D atomic picture of metal-oxide interface with direct experimental evidence. We anticipate this work could encourage future studies on fundamental problems of oxides such as interfacial structures in semiconductor and atomic motion during oxidation process.</p>
Three-dimensional atomic interface between metal and oxide in Zr-ZrO2 nanoparticles
<p>Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the three-dimensional (3D) atomic metal-oxide interfaces remains limited because of their inherent structural complexity and limitations of conventional two-dimensional imaging techniques. Here, we determine the 3D atomic structure of metal-oxide interfaces in zirconium-zirconia nanoparticles using atomic-resolution electron tomography. We quantitatively analyze the atomic concentration and the degree of oxidation, and find the coherency and translational symmetry of the interfaces are broken. Moreover, we observe porous structures such as Zr vacancies and nano-pores and investigate their distribution. Our findings provide a clear 3D atomic picture of metal-oxide interface with direct experimental evidence. We anticipate this work could encourage future studies on fundamental problems of oxides such as interfacial structures in semiconductor and atomic motion during oxidation process.</p>
Band gaps and a few properties more of metals, metal oxides and carbon materials
<p>We achieved to create a database of electronic structure properties of bulk materials (metals, metal oxides, carbon) with a good relative accuracy compared to experimental values and minimal computational cost using density functional theory and semi-empirical quantum mechanical methods.</p>
Descriptors for Electron and Hole Charge Carriers in Metal Oxides: Calculations Dataset
<p>Calculation dataset required in order to carry out the full analysis in <a href="http://github.com/FaradayInstitution/charge_carriers_data">This repository</a>. Outputs from hybrid Density Functional Theory calculations using the Vienna Ab-initio Simulation Package (VASP) are provided. See the main repository for details on analysis steps. </p>
Supplementary data for "Beyond radical-rebound: Methane oxidation to methanol catalyzed by iron species in metal–organic framework nodes"
<p>Cartesian coordinates in the *.XYZ format for all the structures optimized at the M06-L/def2-TZVP in the reactivity study as part of the article "Beyond radical-rebound: Methane oxidation to methanol catalyzed by iron species in metal-organic framework nodes" (<a href="https://doi.org/10.1021/jacs.1c04766">https://doi.org/10.1021/jacs.1c04766</a>)</p>
Assessing the antimicrobial Capacity of metal oxide nanomaterials using ZOI and MIC measurements by employing Machine learning tools.
<p>Assessing the antimicrobial Capacity of metal and metal oxide nanomaterials (IONPs, AgNPs, ZnONPs) using ZOI and MIC measurements by employing Machine learning tools.</p>
Fig. 5 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?
Fig. 5. Optimized structures of the different Cu(I)/Cu(II)-neutral pyridoxal complexes calculated in water. Distances are in Å.
Fig. 3 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?
Fig. 3. Optimized structures of transition states (TSs) of RAF reactions at different sites between neutral pyridoxal and three radicals HOO●, NO ● and HO● in water. 2 Distances are in angstrom (Å) and angles are in degree (o).
Fig. 2 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?
Fig. 2. Optimized structures of transition states (TSs) of FHT reactions of neutral pyridoxal with HOO● and NO ● at C9H, and with HO● at C6H to C9H and O12H 2 calculated in water. Optimized structure of FHT with HO● at O10H obtained in the gas phase. Distances are in angstrom (Å) and angles are in degree (o).
Fig. 4 in On the free radical scavenging and metallic ion chelating activities of pyridoxal - Could the pro-oxidant risk be competitive?
Fig. 4. Optimized structures of the different Fe(II)/Fe(III)-neutral pyridoxal complexes calculated in water. Distances are in Å.
Dataset for Colloidal CsPbX3 Nanocrystals with Thin Metal Oxide Gel Coatings
<p>Raw and processed data resulting from the paper "Colloidal CsPbX<sub>3</sub> Nanocrystals with Thin Metal Oxide Gel Coatings", by Dominic Guggisberg, Sergii Yakunin, Christoph Neff, Marcel Aebli, Detlef Günther, Maksym V. Kovalenko, and Dmitry N. Dirin (Chemistry of Materials, 2023). </p>
Dataset for 'Using Metal Oxide Gas Sensors for the Estimate of Methane Controlled Releases: Reconstruction of the Methane Mole Fraction Time-Series and Quantification of the Release Rates and Locations'
<p> </p> <p>This dataset is associated with the research entitled: 'Using Metal Oxide Gas Sensors for the Estimate of Methane Controlled Releases: Reconstruction of the Methane Mole Fraction Time-Series and Quantification of the Release Rates and Locations’. It contains raw data from six low-cost sensor loggers and one anemometer, collected during an experiment consisting of a series of controlled releases conducted in October 2019 at the TADI (TotalEnergies Anomaly Detection Initiative) platform.</p> <p><strong>Dataset Structure:</strong></p> <p>- `time`: Timestamp, marking the exact time the data was collected.<br> - `CH4`: Methane concentration measured by the reference instrument in parts per million (ppm).<br> - `2611C`: Voltage variation measured by the Figaro TGS 2611C-00 MOS sensor in volts (V).<br> - `2600`: Voltage variation measured by the Figaro TGS 2600 MOS sensor in volts (V).<br> - `2611E`: Voltage variation measured by the Figaro TGS 2611E-00 MOS sensor in volts (V).<br> - `RH_DHT22`: Relative humidity measured by the DHT22 sensor in percentage (%).<br> - `RH_SHT75`: Relative humidity measured by the SHT75 sensor in percentage (%).<br> - `T_DHT22`: Air temperature measured by the DHT22 sensor in degrees Celsius (°C).<br> - `T_SHT75`: Air temperature measured by the SHT75 sensor in degrees Celsius (°C).<br> - `T_BMP180`: Air temperature measured by the BMP180 sensor in degrees Celsius (°C).<br> - `T_BMP280`: Air temperature measured by the BMP280 sensor in degrees Celsius (°C).<br> - `P_BMP180`: Atmospheric pressure measured by the BMP180 sensor in pascals (Pa).<br> - `P_BMP280`: Atmospheric pressure measured by the BMP280 sensor in pascals (Pa).<br> - `Release`: Number of the controlled release.</p> <p><strong>Acknowledgment:</strong></p> <p>When using this dataset, please reference the original research paper titled ‘Using Metal Oxide Gas Sensors for the Estimate of Methane Controlled Releases: Reconstruction of the Methane Mole Fraction Time-Series and Quantification of the Release Rates and Locations’.</p> <p><strong>Contact Information:</strong></p> <p>Olivier Laurent (olivier.laurent@lsce.ipsl.fr)</p> <p> </p>
Enumeration of Circulating Tumour Cells (CTCs) in Patients With Advanced Solid Malignancy Using Complementary Metal Oxide Semiconductor (CMOS) Technology
ClinicalTrials.gov study NCT01596452. IPD Sharing: Not stated. Countries: 1. Publications: 2.
Data from: Design and tailoring of inks for inkjet patterning of metal oxides
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