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20 results for “Supported Catalysts;”
Supporting data set for: Simulations of the Electrochemical Oxidation of Shape-Selected Nanoparticle Catalysts
<p>This dataset contains input and output files for simulations of the oxidation of a set of shape-selected, 3 nm platinum nanoparticles associated with the manuscript found at https://arxiv.org/abs/2201.07605.</p> <p>The simulations are performed using a grand-canonical Monte-Carlo algorithm[1,2] in combination with the ReaxFF reactive force field method as implemented in the Amsterdam Density Functional (ADF) software package version 2017.106 by Software for Chemistry and Materials (SCM). The Pt/O ReaxFF force field parameterized by Fantauzzi et al. was used for the simulations.[3] Simulations were performed at oxygen chemical potential conditions corresponding to 200-1000 K at ultra-high vacuum (UHV, <em>p</em><sub>O2</sub> = 10<sup>-10</sup> mbar) and 400-1200 K at near-ambient pressure (NAP, <em>p</em><sub>O2</sub> = 1 mbar) conditions. The following nanoparticle shapes were used as input structures for the simulations: (111)-indexed octahedron, (100)-indexed cube, (110)-indexed dodecahedron, (111)- and (100)-indexed cuboctahedron, mixed-indexed sphere, and (730)-indexed tetrahexahedron.</p> <p>The folder structure is as follows:<br> Particle shape -> pressure condition -> temperature condition -> simulation input and output files</p> <p>The simulation input and output files are of the following filetypes:<br> control: Input parameters for the ReaxFF software.<br> control_MC: Input parameters for the GCMC subroutine that interacts with the ReaxFF software.<br> geo: Atomic input coordinates in BGF file format.<br> geo_MCXXXXXX: Atomic output coordinates in BGF file format and ReaxFF total energy result for GCMC step XXXXXX.</p> <p>Simulations were performed for a total of 25,000 iterations. Only accepted GCMC steps result in the creation of a geo_XXXXXX output file. Therefore, the index XXXXXX is not continuous since output files are not written at every iteration. Other ReaxFF-specific output has been filtered in order to declutter the dataset.</p> <p>[1] T. P. Senftle, R. J. Meyer, M. J. Janik, A. C. T. van Duin, J. Chem. Phys. 2013, 139, 044109.<br> [2] T. P. Senftle, M. J. Janik, A. C. T. van Duin, J. Phys. Chem. C 2014, 118, 4967–4981.<br> [3] D. Fantauzzi, J. Bandlow, L. Sabo, J. E. Mueller, A. C. T. van Duin, T. Jacob, Phys. Chem. Chem. Phys. 2014, 16, 23118–23133.</p>
Synthesis of Phenol-Tagged Ruthenium Alkylidene Olefin Metathesis Catalysts for Robust Immobilisation Inside Met-al-Organic Framework Support
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Catalysts</em> <strong>2023</strong>, <em>13</em>(2), 297; <a href="https://doi.org/10.3390/catal13020297">https://doi.org/10.3390/catal13020297</a></p> <p>The research was supported by the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 860322 for the ITN-EJD “Coordination Chemistry Inspires Molecular Catalysis” (CCIMC) and by the National Science Centre, Poland (OPUS grant 2017/27/B/ST5/00941).</p>
Self-Supported Polymeric Ruthenium Complexes as Olefin Metathesis Catalysts in Synthesis of Heterocyclic Compounds
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Catalysts</em> <strong>2022</strong>, <em>12</em>(10), 1087; <a href="https://doi.org/10.3390/catal12101087">https://doi.org/10.3390/catal12101087</a></p> <p>The research was performed within MAESTRO project and was funded by National Science Centre, Poland, grant number DEC-2019/34/A/ST4/00372.</p>
Efficiency and suitability when exploring the conformational space of phase transfer catalysts - Supporting information
<p>Supporting information for Efficiency and suitability when exploring the conformational space of phase transfer catalysts. In this study, a complete exploration of the conformational space within phase transfer catalysts by means of computational methods benchmarking is presented. For this particular research work, only the most applied conformational analysis approaches have been chosen to characterise different Cinchona alkaloid-based phase transfer catalysts. This particular benchmarking study aims to rigorously compare the performance of different conformational methods, determining the strengths of each method and to provide recommendations regarding suitable choices of methods for an analysis. <strong> </strong></p>
Research Data: Supported Ruthenium Phosphide as a Promising Catalyst for Selective Hydrogenation of Sugars (doi.org/10.1002/ejic.202400117)
<p>Research Data for the Publication: "<span><span>Supported r</span><span>uthenium phosphide</span><span> </span><span>as a promising </span><span>catalyst for selective hydrogenation</span><span> </span><span>of sugars</span></span>" published by Wiley, European Journal of Inorganic Chemistry</p>
Tuned Bis-Layered Supported Ionic Liquid Catalyst (SILCA) for Competitive Activity in the Heck Reaction of Iodobenzene and Butyl Acrylate
<p>This dataset contains the measurement data for figures (graphs) published in journal article:</p> <p>Tuned Bis-Layered Supported Ionic Liquid Catalyst (SILCA) for Competitive Activity in the Heck Reaction of Iodobenzene and Butyl Acrylate</p> <p>by Nemanja Vucetic, Pasi Virtanen, Ayat Nuri, Andrey Shchukarev, Jyri-Pekka Mikkola, and Tapio Salmi</p> <p>Published in: Catalysts 2020, 10(9), 963 </p> <p>https://doi.org/10.3390/catal10090963 </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>
Water-assisted generation of catalytic interface: The case of supported Pt-FeOx(OH)y catalysts for preferential carbon monoxide oxidation
<p>Open data for "Water-assisted generation of catalytic interface: The case of supported Pt-FeOx(OH)y catalysts for preferential carbon monoxide oxidation"</p>
Exploring the interfacial behavior of ruthenium complexes in ionic liquids: implications for supported ionic liquid phase catalysts, DOI: 10.1039/D4CP00247D
<p>The interaction of metal complexes with ionic liquids, with a particular focus on the stability and surface concentration of the metal centers, is crucial in applications involving catalysts based on supported ionic liquids. In this study, we synthesized the complexes [Ru(tpy)(bpy)Cl][PF<sub>6</sub>] and [Ru(tpy)(dcb)Cl][PF<sub>6</sub>] (tpy = 2,2′,2′′-terpyridine, bpy = 2,2′-bipyridine, dcb = 4,4′-dicarboxy-2,2′-bipyridine) and we prepared solutions using the ionic liquids (ILs) 1-ethyl-3-methylimidazolium acetate [C<sub>2</sub>C<sub>1</sub>Im][OAc] and 1-butyl-3-methylimidazolium hexafluorophosphate [C<sub>4</sub>C<sub>1</sub>Im][PF<sub>6</sub>]. The chemical environment of the Ru(II) metal center and the interfacial behavior of the complexes in the different IL solutions were determined using angle-resolved X-ray photoelectron spectroscopy (ARXPS). In [C<sub>4</sub>C<sub>1</sub>Im][PF<sub>6</sub>], [Ru(tpy)(bpy)Cl][PF<sub>6</sub>] maintains its chemical structure, while in [C<sub>2</sub>C<sub>1</sub>Im][OAc], partial changes in the chemical environment of the Ru center are indicated by XPS, likely due to ligand exchange. The presence of carboxylic acid functional groups in the bipyridyl ligand seems to inhibit this ligand exchange. The investigated complexes do not exhibit surface activity but are depleted from the IL/gas interface. These findings hold significance for the design of new supported ionic liquid phase catalysts based on Ru complexes.</p>
Data set for the journal article "Surface Intermediates in In-Based ZrO2-Supported Catalysts for Hydrogenation of CO2 to Methanol"
<p>Raw data for the article " Surface Intermediates in In-Based ZrO<sub>2</sub>-Supported Catalysts for Hydrogenation of CO<sub>2</sub> to Methanol", already published in the Journal of Physical Chemistry C, DOI: <a href="https://doi.org/10.1021/acs.jpcc.1c08814">https://doi.org/10.1021/acs.jpcc.1c08814</a></p> <p>Folder names describe the type of data content. All details concerning conditions and equipment for measurements can be found in the main text and supporting information of the article.</p>
Supporting materials for the article "Neutral atomic hydrogen as an efficient catalyst for interstellar formation of adenine and guanine"
<p>The data files contain the computed atomic coordinate data of all optimized molecular structures in the standard XYZ chemical file format. </p> <p>The PDF file contains 1) the potential diagrams of reaction paths for producing adenine and guanine from H-catalyzed reactions between h-pyrimidine-2-one and (cyanamide or carbodiimide), and 2) the IR and electronic adsorption spectra of intermediates, as well as 3) a detailed description to the aformentioned data files.</p>
Supporting materials for the article "Neutral atomic hydrogen as an efficient catalyst for interstellar formation of adenine and guanine"
<p>The data files contain the computed atomic coordinate data of all optimized molecular structures in the standard XYZ chemical file format. </p> <p>The PDF file contains 1) the potential diagrams of reaction paths for producing adenine and guanine from H-catalyzed reactions between h-pyrimidine-2-one and (cyanamide or carbodiimide), and 2) the IR and electronic adsorption spectra of intermediates, as well as 3) a detailed description to the aformentioned data files.</p>
Deducing Subnanometer Cluster Size and Shape Distributions of Heterogeneous Supported Catalysts
<p>Dataset for "Deducing Subnanometer Cluster Size and Shape Distributions of Heterogeneous Supported Catalysts". </p>
From poison to promotor –unique Rh4 structural motifs in supported rhodium sulphides as hydroformylation catalysts
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Data set for the journal article "Hydrogen dissociation sites on indium-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol"
<p>Raw data for the article " Hydrogen dissociation sites on indium-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol", already published in Catalysis Today, DOI: https://doi.org/10.1016/j.cattod.2021.04.010</p> <p>Folder names describe the type of data content. All details concerning conditions and equipment for measurements can be found in the main text and supporting information of the article.</p>
Data from: UiO-66 supported Fe catalyst: a vapor deposition preparation method and its superior catalytic performance for removal of organic pollutants in water
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Supported Binuclear Gold Phosphine Complexes as CO Oxidation Catalysts: Insights into the Formation of Surface-Stabilized Au Particles
<p>Data concerning the manuscript "Supported Binuclear Gold Phosphine Complexes as CO Oxidation Catalysts: Insights into the Formation of Surface-Stabilized Au Particles", published in Small Science 2024 (DOI: <a href="https://doi.org/10.1002/smsc.202400345">10.1002/smsc.202400345</a>), data sets includes analytical data (XAS, IR, PXRD, BET, ICP-OEC) and catalytic data</p>
Data from: TiO2–SiO2 supported MnWOx catalysts by liquid-phase deposition for low-temperature NH3-SCR
NH3-SCR is an environmentally important reaction for the abatement of NOx from different resources. MnO2-based catalyst has attracted significant attention due to the excellent activity. In this paper, a series of MnWOx/TiO2–SiO2 catalysts were prepared by liquid-phase deposition method. The catalysts were characterized by N2 adsorption/ desorption, XRD, TEM, XPS, FT-IR, H2-TPR, TG and water adsorption capacity. The existence of SiO2 improved the SO2 and H2O resistance of the MnWOx/TiO2–SiO2 catalyst without decreasing the NH3-SCR activity. Under the reaction conditions of 2608C and 60 000 ml . gcata h21 GHSV, the NO conversion was kept stable at about 95% for 140 min on stream. The excellent performance of MnWOx/TiO2–SiO2 catalyst is considered to be originated from the texture properties and active species dispersion improvement by SiO2 in the support and low-temperature preparation.
Data from: TiO2–SiO2 supported MnWOx catalysts by liquid-phase deposition for low-temperature NH3-SCR
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Graphical abstract, figure 2, 4 and 6 from a review: Silica-Based Supported Ionic Liquid-like Phases as Heterogeneous Catalysts, Chrobok A. et al., Molecules 2022, 27, 5900, https://doi.org/10.3390/ - NCN project OPUS, grant no. 2020/37/B/ST8/00693.
<p>Graphical abstract presents Silica-Based Supported Ionic Liquid-like Phases systems. Figure 2. refers to supported ionic liquid phase (SILP) and supported ionic liquid-like phase (SILLP). Figure 4. shows scheme of covalent immobilization of ionic liquid on the silica surface, while Figure 6. depicts structures of Lewis type silica-based SILLP materials. The files relate to the silica-based materials modified with ionic liquids that were reviewed for the NCN project OPUS, grant no. 2020/37/B/ST8/00693.</p>
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Allen Brain Atlas
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DANDI Archive for NWB datasets
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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.