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266 results for “Catalyst”
Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives
<p>The stepwise catalytic reduction of carbon dioxide (CO<sub>2</sub>) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to the three distinct reduction levels using organometallic catalysts of earth-abundant first-row metals. A linear scaling relationship was developed to map the intrinsic reactivity of 3d transition metal pincer complexes to their activity and selectivity in CO<sub>2</sub> hydrosilylation. The hydride affinity of the catalysts was used as a descriptor to predict activity/selectivity trends in a composite volcano picture, and the outstanding properties of cobalt complexes bearing bis(phosphino)triazine PNP-type pincer ligands to reach the three reduction levels selectively under different reaction conditions could thus be rationalized. The implications of the composite volcano picture were successfully experimentally validated with selected catalysts, and the challenging intermediate level of formaldehyde could be accessed in over 80% yield with the cobalt complex <strong>6</strong>. The results underpin the potential of tandem computational-experimental approaches to propel catalyst design for CO<sub>2</sub>-based chemical transformations.</p>
The promotional role of Mn in CO2 hydrogenation over Rh-based catalysts from a surface organometallic chemistry approach
<p>Rh-based catalysts modified by transition metals have been intensively studied for CO2 hydrogenation due<br> to their high activity. However, understanding the role of promoters at the molecular level remains<br> challenging due to the ill-defined structure of heterogeneous catalysts. Here, we constructed welldefined RhMn@SiO2 and Rh@SiO2 model catalysts via surface organometallic chemistry combined with thermolytic molecular precursor (SOMC/TMP) approach to rationalize the promotional effect of Mn in CO2 hydrogenation. We show that the addition of Mn shifts the products from almost pure CH4 to a mixture of methane and oxygenates (CO, CH3OH, and CH3CH2OH) upon going from Rh@SiO2 to RhMn@SiO2. In situ X-ray absorption spectroscopy (XAS) confirms that the MnII is atomically dispersed in the vicinity of metallic Rh nanoparticles and enables to induce the oxidation of Rh to form the Mn–O–Rh interface under reaction conditions. The formed interface is proposed to be key to maintaining Rh+ sites, which is related to suppressing the methanation reaction and stabilizing the formate species as evidenced by in situ DRIFTS to promote the formation of CO and alcohols<br> </p>
Raw, processed and merged Data for Swiss Cat+ East A1 project related to the automated and high-throughput Bayesian Optimization of CO2 hydrogenation heterogeneous catalysts
<p> All files generated during the fully digitalized automated and high-throughput experimentally-guided Bayesian Optimization project, which led to the synthesis of 144 heterogeneous catalysts with a Chemspeed unit (6 generations of 24) and their testing under CO2 hydrogenation conditions with Avantium fixed bed units. Below are some indication to understand the naming of the files.</p> <ul> <li>A1 stands for the internal project number.</li> <li>G1 to G5 stands for the catalyst generation number and G2NC for the alternative second generation suggested by the Bayesian Optimizer without considering the cost of catalyst as an objective (No_Cost).</li> <li>Three fixed bed units have been used, named XDB4x (a 4 parallel reactors unit), XDC4x (another 4 parallel reactors unit) and XR16x (a 16 parallel reactors unit).</li> <li>Individual fixed bed testing raw files (FB_RawData) generated by each unit are then processed to extract the mean and standard deviation (std) values (e.g conversion, selectivity) and to compute reactions rates.</li> <li>Then the processed files for each individual reactor (XDB, XDC, XR) are combined into one file (All_FBData), and finally aggregated with the synthesis details, viathe catalyst barcodes (AllData_Processed).</li> <li>Finally, the processed file for each generation are merged together (AllGen_Merged) and a condensed file is generated for a given reaction temperature (AllGen_275CDataProcessed_Merged)</li> </ul>
Heterogenized Molecular Rhodium Phosphine Catalysts within Metal–Organic Frameworks for Alkene Hydroformylation
<p>Supplementary information for associated publication</p>
CO2 hydrogenation to methanol and hydrocarbons over bifunctional Zn-doped ZrO2/zeolite catalysts
<p>Supplementary material: N2 adsorption, PXRD, IR, modelling, test results, XAS, SEM, PES, TEM</p>
On the conversion of CO2 to value added products over composite PdZn and H-ZSM-5 catalysts: excess Zn over Pd, a compromise or a penalty? Supplementary information
<p>Supplementary Material: N2 adsorption, TEM, XAS, PXRD, test results</p>
Data from: Social robots as conversational catalysts: Enhancing long-term human-human dyadic interaction at home
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Data from: Human atlastin-3 is a constitutive ER fusion catalyst (lipid mixing data)
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Data for: Human atlastin-3 is a constitutive ER membrane fusion catalyst (phylogenetic and sequence analysis)
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Data set of trials perfomed in Pont Saint Martin Data Center, pilot of CATALYST Project
<blockquote> <p>The zip file contains data sets being the input and/or output of the test case exploited in Pont Saint Martin Data Center, as pilot of CATALYST Project (H2020-EE-2016-2017)</p> </blockquote>
Combining X-ray Diffraction and X-ray Absorption Spectroscopy to Unveil Zn Local Environment in Zn-Doped ZrO2 Catalysts
<p>K-space EXAFS spectra; additional PXRD results; EXAFS fitting for reference t-ZrO2; fwhm analysis of first derivative of the Zr K-edge XANES main edge; EXAFS fitting for reference h-ZnO; test Zr K-edge EXAFS fitting of ZrZn-5 using a c-ZrO2 model; additional details on input structures employed in Zn K-edge EXAFS fitting; additional details on cluster size evaluation; additional details on <i>in situ</i> XAS data during activation in H2 and related EXAFS analysis using the Einstein model; <i>in situ</i> XAS data under reaction conditions (CO2/H2, 300 °C, 15 bar) </p>
Elucidating the reaction mechanism of SO2 with Cu-CHA catalysts for NH3-SCR by X-ray absorption spectroscopy
<p>Dataset related to the article with the same title and authors:</p><p>https://pubs.rsc.org/en/content/articlelanding/2023/SC/D3SC03924B#fn1</p><p>dat files corresponding to the spectra reported in the article. See the article for the description of the procedures and of high and load loading catalysts</p><p> </p><p> </p>
Analysis 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 NMR, TGA, Raman, IR spectra, TEM-EDX analysis of synthesized [Mim][OTf]-TiO2 catalyst.</p>
Analysis of immobilized triflogallate (III) IL 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 TGA and SEM-EDX analysis of immobilized triflogallate (III) IL catalyst on silica.</p>
Catalytic activity 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 catalytic activity of [Mim][OTf]-TiO2, [Mim][OTf] and TiO2 catalysts in the esterification of oleic acid and 2-ethylhexanol.</p>
Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts
<p>We performed a large-scale density functional theory comparison of polyolefin C–H hydroxylation trends across over 200 Fe and Ru catalysts that are identical except for their metal centers for the radical-rebound conversion of propane to propanol. </p><p>This ZIP contains optimized structures of all reactive intermediates of the Fe and Ru catalysts in the final dataset; approximate transition state structures from the calculated reaction coordinates; raw electronic energies and reaction energies for all Fe and Ru catalysts in the final dataset; electronic properties of all intermediates of the Fe and Ru catalysts in the final dataset; Fe and Ru catalysts that were discarded during DFT (ZIP)</p>
Aza-Claisen rearrangement as a key step in synthesis of specialised anilines used in the production of efficient ethenolysis catalysts
<p>Data confirming the structure of the new compounds obtained within the project, published in <br><i><strong>Catal. Sci. Technol.</strong></i>, 2023,<strong>13</strong>, 3682-3688, https://pubs.rsc.org/en/content/articlelanding/2023/cy/d3cy00395g</p><p>The research was supported by the National Science Centre, Poland (OPUS grant DEC-2017/27/B/ST5/02563).</p>
Dataset for the publication: Non-oxidative conversion of methanol to dimethyl ether, methyl formate and dimethoxymethane over Cu/Hβ catalyst: Tailoring product selectivity
<p>The dataset covers the research data of the publication in ChemCatChem with the title "Non-oxidative conversion of methanol to dimethyl ether, methyl formate and dimethoxymethane over Cu/Hβ catalyst: Tailoring product selectivity" (DOI: <a href="https://doi.org/10.1002/cctc.202301704">10.1002/cctc.202301704</a>). The provided data comprehend the main experimental data obtained in the study including material characterisation (XRD, CO-DRIFTS, H2-TPD, pyridine IR, N2 physisorption) and the catalytic data of the investigated Cu-loaded zeolites in a continuous gas-phase fixed-bed reactor.</p>
Dataset for the publication: Hydrogen Loading and Release Potential of the LOHC System Benzyltoluene/Perhydro Benzyltoluene over S–Pt/TiO2 Catalyst
<p>The dataset covers the research data of the publication in ACS Engineering Au with the title "Hydrogen Loading and Release Potential of the LOHC System Benzyltoluene/Perhydro Benzyltoluene over S–Pt/TiO2 Catalyst" (DOI: <a title="DOI URL" href="https://doi.org/10.1021/acsengineeringau.4c00003">10.1021/acsengineeringau.4c00003</a>). The provided data comprehend the main experimental data obtained in the study including the catalytic data of LOHC dehydrogenation and hydrogenation as well as material characterisation.</p>
Data for "Fast Warming over the Mongolian Plateau a Catalyst for Extreme Rainfall over North China"
<p>Data and plot scripts for this manuscript <strong>"Fast Warming over the Mongolian Plateau a Catalyst for Extreme Rainfall over North China".</strong></p> <blockquote> <p>The md5 value of this compressed file is b04d6476796901687317045be4abba70</p> </blockquote>
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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.