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74 results for “Metal Oxidation”
Research Data for the Journal Article: Metal-free catalytic systems based on imidazolium chloride and strong bases for selective oxidative esterification of furfural to methyl furoate
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Dataset for "Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal-Organic Framework MFU-4l"
<p>Dataset belonging to publication "Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal-Organic Framework MFU-4l"</p>
Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C-H Bond Dissociation
<p>Optimized geometries (in XYZ format) of methane activation over supported [M<sub>1</sub>OM<sub>2</sub>]<sup>2+</sup> complexes where M<sub>1</sub>, M<sub>2</sub> = Cu, Zn, Ni, Co, Fe, and Mn. 'SM' in the file name stands for spin multiplicity. Calculations were performed using Gaussian 16 and M06-L functional. The def2-SVP basis set was used for C, O, H, whereas the def2-TZVP basis set was employed for all metal elements. </p>
Original data for "Deciphering the Interplay Between Local and Global Dynamics of Anodic Metal Oxidation"
<p>This upload includes both original and supplementary data for the publication titled "Deciphering the Interplay Between Local and Global Dynamics of Anodic Metal Oxidation" by A. Makogon, J.-M. Noël, F. Kanoufi, and V. Shkirskiy. The preprint version of the paper can be found on ChemRxiv at <a href="https://doi.org/10.26434/chemrxiv-2023-stbm1">https://doi.org/10.26434/chemrxiv-2023-stbm1</a>.</p> <p>The files "DATA_PROCESSING.pdf" and "DATA_PROCESSING.ipynb" contain the developed Python script routine used for data mining and extraction. All figures in the article were generated using this script. For the best experience, we recommend opening the Jupyter Lab files in a Python 3 environment.</p> <p>The "Videos.zip" file houses all original data from the optics experiment, showcasing the evolution of current, averaged normalized reflectivities, and optical movies.</p> <p>The "OriginalData.zip" file contains all raw data from the opto-electrochemical experiments. Refer to the Python script as a guide if you wish to open and process this data.</p> <p>Lastly, "Drafts_of_scripts.zip" includes all the unedited drafts of Python scripts that were developed during the data processing phase.</p>
A dataset of DFT-computed oxygen vacancy formation energies of metal oxides
<p>This dataset contains DFT-computed oxygen vacancy formation energies of different oxygen sites in over 1000 metal oxides present on the Open Quantum Materials Database (OQMD). Entries in the Data.csv file are indexed using the OQMD entry ID of the pristine structure, and list, alongside the oxygen vacancy formation energy, a number of other properties used as features in machine learning models. An exemplary code allowing to test the performance of a random forest regressor using different sets of features to predict the vacancy formation energy, as a function of training set size, is provided in Test_Models.py. More details on the dataset and machine learning models can be found in: arXiv:2309.01160. </p><p> </p><p><strong>Acknowledgments</strong></p><p>The work was funded by the U.S. Department of Energy under Grant DE-EE0008089. S. G. acknowledges the Air Force Office of Scientific Research for support under Award No. FA9550-18-1-0136 (OQMD database). A. G. acknowledges the Center for Hierarchical Materials Design (ChiMaD) under Award No. 70NANB19H005 (ML models). A. J.A. S.-C. acknowledges the financial support to National Agency for Research and Development (ANID)/DOCTORADO BECAS CHILE/2018 - 56180024. A. J.A. S.-C. and T. L. acknowledge funding from the Toyota Research Institute through the Accelerated Materials Design and Discovery program (ML representations). The data was produced relying on the computing power provided by Quest high performance computing facility at Northwestern University.</p>
Remediation of Metal Oxide Nanotoxicity with A Functional Amyloid
<p>The molecular dynamics simulations on the binding of metal ions with the beta-lactoglobulin (bLg) amyloid fibrils.</p>
Reduction of supported metal nanoparticles via oxidation of organic molecules: a strategy for nanoparticle redispersion
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Impact of synthesis routes of metal-oxide photoanodes on the oxygen evolution reaction kinetics
<p>Reducir las emisiones de CO2 es fundamental en la lucha contra el cambio climático y para ello, el uso y almacenamiento de energías renovables juega un papel importante. La fotosíntesis artificial, inspirados en la fotosíntesis natural, ha surgido como una de las soluciones más prometedoras para lograr este propósito. Tal y como lo hace una planta, esta tecnología apunta a almacenar energías alternativas, como la solar, eólica, geotérmica, etc., en forma de combustibles o enlaces químicos, como el hidrógeno verde, a través de la electrólisis de agua. Este proceso consiste en pasar una corriente eléctrica, proveniente de energías renovables, desde el cátodo hasta el ánodo a través del agua. Para que este proceso sea económicamente viable, es necesario que el cátodo, donde se produce el hidrógeno verde, y el ánodo, donde se produce oxígeno, estén fabricados de catalizadores económicos, abundantes y eficientes. Dentro de este grupo de catalizadores, aquellos basados en metales de transición tienen a ser los más estudiados por su abundancia y estabilidad. Sin embargo, las reacciones de evolución de hidrógeno y oxígeno presentan una cinética lenta, de manera que entender los mecanismos de reacción de dichos catalizadores es crucial para aumentar su eficiencia. En esta charla presentaré un resumen de las acciones que Colombia esta tomado frente al cambio climático, así como los avances más recientes en la producción de hidrógeno verde. Posteriormente, enfocaré la charla en los avances en investigación que he desarrollado en conjunto con mis colaboradores. En particular, explicaré los avances en el diseño e implementación de un sistema automatizado de ‘spray coating’ para producir materiales nanoestructurados de manera económica. Así mismo, explicaré con dos ejemplos los avances para producir nanomateriales y elucidar sus mecanismos de reacción para producir hidrógeno verde en un cátodo de Cu2S y oxígeno en un ánodo de α-Fe2O3.</p>
Formation of Hematite Spherules from Metallic Spherules by Oxidative Hydrothermal Alteration: Implications for Hematite Spherules on Martian Surface
<p>Figures used in paper “Formation of Hematite Spherules from Metallic Spherules by Oxidative Hydrothermal Alteration: Implications for Hematite Spherules on Martian Surface”</p>
Oxidation of L-leucine amino acid initiated by HO● radical - Are transition metal ions an enhancement factor?
<p class="MsoNormal"><span><span>Hydroxyl radical (HO<sup>●</sup>) formation initiated by the Fenton-type reactions of Fe and Cu complexes of L-leucine (Leu) amino acid, as well as its oxidation reaction by HO<sup>●</sup> were computationally investigated by using the density functional theory (DFT) method at the M05-2X/6-311++G(3df,2pd)//M05-2X/6-311++G(d,p) level of theory in the aqueous phase. The results showed that dipole-salt is the main form of Leu in the physiological condition. Leu exhibits high chelating potential towards both Fe(III)/Fe(II) and Cu(II)/Cu(I) ions with the most favorable coordinating positions at two oxygen atoms of the –COO functional groups. Furthermore, the Leu-ions complexes show a high risk of HO<sup>●</sup> formation <em><span>via</span></em> Fenton-like reactions, especially when ascorbate anion exists in the environment as a reducing agent. Finally, the oxidation reaction of L-leucine by HO<sup>●</sup> demonstrated a relatively high overall apparent reaction rate – </span><em><span>k<sub>overall</sub></span></em><span><span> being 1.18 × 10<sup>9</sup> M<sup>-1</sup>s<sup>-1</sup>,</span><span> </span><span>in which</span><span> </span><span>formal hydrogen transfer (FHT) reactions of the dipole-salt form occur as the primary mechanism. Consequently, the Leu oxidation by HO<sup>●</sup> radical can be promoted by the Fenton-reaction enhancement of its transition metal complexes.</span></span></span></p>
Reaction-Induced Metal-Metal Oxide Interactions in Pd In2O3/ZrO2 Catalysts Drive Selective and Stable CO2 Hydrogenation to Methanol
<p>Ternary Pd-In<sub>2</sub>O<sub>3</sub>/ZrO<sub>2</sub> systems hold promise as industrial catalysts for CO<sub>2</sub>-based methanol synthesis, but maximization of their productivity requires appropriate structuring of the active phase, promoter, and carrier. Here, we report that Pd-In<sub>2</sub>O<sub>3</sub>/ZrO<sub>2</sub> systems prepared by impregnation evolve into a unique catalyst architecture under CO<sub>2</sub> hydrogenation conditions, leading to selective and stable behavior. Detailed space and time-resolved <em>operando</em> characterization and simulations reveal that the restructuring process, completed within the first 30 min under reaction conditions, is governed by the energetics of metal-metal oxide interactions. The resulting architecture comprises InPd<em><sub>x</sub></em> alloy particles decorated by InO<em><sub>x</sub></em> layers, whose proximity is crucial to avoiding performance losses typically observed when palladium agglomerates. The findings highlight the potential beneficial role of reaction-induced restructuring in advancing catalyst design.</p>
Figure 3 in Determination of oxidative, genotoxic, and histopathologic effects of metal pollution on the fish fauna inhabiting Karasu River, Turkey
Figure 3. Pyramidal neurons (circles) in normal fish brain section (A. mossulensis) H & E.
Characterization of metal-removing Mn oxides at a coal mine drainage treatment site in Glasgow, PA
<p>Dataset for: Characterization of metal-removing Mn oxides at a coal mine drainage treatment site in Glasgow, PA</p> <p>Includes the following: XRD, XAFS, FTIR, Raman, ICP-OES, EDS</p>
Data for: Coupled anaerobic methane oxidation and metal reduction in soil under elevated CO2
<p><span>Continued current emissions of carbon dioxide (CO<sub>2</sub>) and methane (CH<sub>4</sub>)</span><span> by human activities will increase global atmospheric CO<sub>2</sub> and CH<sub>4</sub> concentrations and surface temperature significantly. Fields of paddy rice, the most important form of anthropogenic wetlands, account for about 9% of anthropogenic sources of CH<sub>4</sub>. Elevated atmospheric CO<sub>2</sub> may enhance CH<sub>4</sub> production in rice paddies, potentially reinforcing the increase in atmospheric CH<sub>4</sub>. </span><span>However, what is not known is whether and how elevated CO<sub>2</sub> influences CH<sub>4</sub> consumption under anoxic soil conditions in rice paddies, as the net emission of CH<sub>4</sub> is a balance of methanogenesis and methanotrophy. In this study, we used a long-term free-air CO<sub>2</sub> enrichment experiment to examine the impact of elevated CO<sub>2</sub> on the transformation of CH<sub>4</sub> in a paddy rice agroecosystem. We demonstrate that elevated CO<sub>2</sub> substantially increased anaerobic oxidation of methane (AOM) coupled to manganese and/or iron oxides reduction in the calcareous paddy soil. We further show that elevated CO<sub>2</sub> may stimulate the growth and metabolism of Candidatus Methanoperedens nitroreducens, which is actively involved in catalyzing AOM when coupled to metal reduction, mainly through enhancing the availability of soil CH<sub>4</sub>. These findings suggest that a thorough evaluation of climate-carbon cycle feedbacks may need to consider the coupling of methane and metal cycles in natural and agricultural wetlands under future climate change scenarios.</span></p>
Revisiting the HO●-initiated oxidation of L-proline amino acid in the aqueous phase – Influence of transition metal ions
<p>The oxidation of L-proline (Pro) by HO<sup>●</sup> radical in water and the influence of transition metal ions on this process has been revisited by using the density functional theory (DFT) method at the M05-2X/6-311++G(3df,3pd)//M05-2X/6-311++G(d,p) level of theory at the temperature of 298.15 K. HO<sup>●</sup>-initiated oxidation of Pro via hydrogen atom transfer (HAT) reactions is more favourable at the b- and g-carbon than at the a- and d-carbon. The total branching ratios are 44.6% and 39.5% for the β- and γ-carbon and 11.5% and 4.2% for the a- and d-carbon, respectively. The overall rate constant at 298.15 K is 6.04 × 10<sup>8</sup> M<sup>-1</sup> s<sup>-1</sup>. In addition, Pro tends to form the stable mono- and bi-dentate complexes with both Fe and Cu ions via the –COO functional group of dipole-salt form. The most stable Cu(II)-Pro complexes have high potential oxidant risks by enhancing the HO<sup>●</sup> radical formation in the presence of reducing agents such as superoxide anion or ascorbate anion. Besides, the complexes of the metal at a high oxidation state, i.e., Fe(III)-Pro and Cu(II)-Pro, show their ability to be oxidized by HO<sup>●</sup> radical via HAT reactions but with a lower rate constant than that of free Pro. Unsurprisingly, the oxidation enhancement is insignificant for SET reactions with almost negligible rate constants. In contrast, the rate constants of SET reactions of low oxidation state complexes (i.e., Fe(II)-Pro and Cu(I)-Pro) are faster than the oxidation rate of free ligands, and thus, these complexes promote the oxidation of Pro.</p>
Implications of Ga Promotion and Metal-Oxide Interface from Tailored PtGa Propane Dehydrogenation Catalysts Supported on Carbon
<p>From comparison of carbon-supported Pt and PtGa propane dehydrogenation catalysts, the role of Ga promotion is elucidated via electron microscopy showing amorphous PtGa nanoparticles, hence, being responsible for Pt-site isolation, which drives catalytic stability and selectivity.</p>
Data from: Polyoxometalated metal-organic framework superstructure for stable water oxidation
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Revisiting the HO●-initiated oxidation of L-proline amino acid in the aqueous phase – Influence of transition metal ions
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Data for: Coupled anaerobic methane oxidation and metal reduction in soil under elevated CO2
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Oxidation of L-leucine amino acid initiated by HO● radical - Are transition metal ions an enhancement factor?
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.