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14 results for “CO2 conversion”
Multifunctional Catalyst Combination for the Direct Conversion of CO2 to Propane
<p>Supplementary Material: CO2 hydrogenation thermodynamics, kinetic model for CO2 hydrogenation, catalyst regeneration data, chemical and textural characterisaton (EDS, N2 absorption, PXRD), spectroscopic characterisation (EXAFS, FTIR, Raman), imaging (HAADF-STEM)</p>
Data set for the journal article "Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion"
<p>In the article "Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO<sub>2</sub>-to-CO conversion" we demonstrated that Fe impurities in a hybrid CoPc@MWCNT catalyst lead to its performance deterioration during long-term CO<sub>2</sub> electrolysis. Here we present the dataset the work was based on. The data are divided into four groups:<br> (i) Current transients and gas chromatography data for short-term electrolysis at different potentials (in an excel file we give the numbers of chromatograms for each potential; current transients are given as an origin file with datasets and plots inside)<br> (ii) Current transients and gas chromatography data for long-term electrolysis at different potentials and with different catalysts (in respective excel files we give the numbers of chromatograms; figure numbers are given in the folder names)<br> (iii) Electron microscopy images and EDX datasets (the images and datasets are collected in the folders with respective figure numbers used in the paper)<br> (iv) Calibration curves for ICP-MS</p>
Facile synthesis of CuxS electrocatalysts for CO2 conversion into formate and study of relations between Cu and S with the selectivity
<p>Datasets for figures provided in the manuscript main text.</p>
Supported PdZn nanoparticles for selective CO2 conversion, through the grafting of a heterobimetallic complex on CeZrOx
<p>Supplementary material: IR, PXRD, N2 adsorption, EDS, TEM, XPS, EXAFS, testing data</p>
PdZn/ZrO2+SAPO-34 bifunctional catalyst for CO2 conversion: Further insights by spectroscopic characterization
<p>Supplementary material: atomic concentrations calculated from XPS, XPS spectra</p>
Plasma CO2 conversion
<p>Conversions and efficiencies for pure CO2 flows: a) pressure of 400 mBar and flow between 100 and 600 sccm, b) 1 bar and 2000 sccm, c) 300 sccm at 0.4 and 1 bar. d) Typical time plots of the mass spectra. </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>
Selective Conversion of CO2 into Propene and Butene
<p>Supplementary information: Synthesis, N2 adsorption, XPS, PXRD, SEM, TEM, test results, GC data, TGA, IR, calculated energy and structure data </p>
Highly effective conversion of CO2 into light olefins abundant in ethene
<p>Supplementary material: N2 adsorption, PXRD, XPS, SEM, TEM, testing data, GC chromatographs, TGA, IR, transition state energy calculations</p>
CO2 conversion in nonuniform discharges: disentangling dissociation and recombination mechanisms
<p>This archive contains supplementary data associated with the following publication:</p> <p>Title: CO2 Conversion in Nonuniform Discharges: Disentangling Dissociation and Recombination Mechanisms<br> Authors: A.J. Wolf, F.J.J. Peeters, P.W.C. Groen, W.A. Bongers, and M.C.M. van de Sanden<br> Journal: The Journal of Physical Chemistry C<br> Date of publication: July 14, 2020<br> DOI: https://dx.doi.org/10.1021/acs.jpcc.0c03637</p> <p>=====================================================================================<br> ABSTRACT<br> -------------------------------------------------------------------------------------<br> Motivated by environmental applications such as synthetic fuel synthesis, plasma-driven conversion shows promise for efficient and scalable gas-conversion of CO2 to CO. Both discharge contraction and turbulent transport have a significant impact on the plasma processing conditions, but are, nevertheless, poorly understood. This work combines experiments and modeling to investigate how these aspects influence the CO production and destruction mechanisms in the vortex-stabilized CO2 microwave plasma reactor. For this, a two-dimensional axisymmetric tubular chemical kinetics model of the reactor is developed, with careful consideration of the non-uniform nature of the plasma and the vortex-induced radial turbulent transport. Energy efficiency and conversion of the dissociation process show a good agreement with the numerical results over a broad pressure range from 80 - 600mbar. The occurrence of an energy efficiency peak between 100 - 200 mbar is associated with a discharge mode transition. The net CO production rate is inhibited at low pressure by the plasma temperature, while recombination of CO back to CO2 dominates at high pressure. Turbulence-induced cooling and dilution of plasma products limit the extent of the latter. The maxima in energy efficiency observed experimentally around 40% are related to limits imposed by production and recombination processes. Based on these insights, feasible approaches for optimization of the plasma dissociation process are discussed.<br> </p> <p>=====================================================================================<br> STRUCTURE AND CONTENT OF THE SUPPLEMENTARY DATA<br> -------------------------------------------------------------------------------------<br> The data and numerical code used to produce Figs. 6-16 in the publication are structured as listed below. The reactor model has been carried out in Wolfram Mathematica 11, as detailed in the publication. The code is available upon request by contacting the corresponding authors. The thermodynamics calculations regarding the quenching scenarios are carried out in python 3.7 using the thermodynamic equilibrium solver of the Cantera chemical kinetics library.</p> <p>DIRECTORY | DESCRIPTION<br> .\reactor_model | input files and simulation results used to produce Figs. 6 - 14<br> .\experimental | experimental data used in Fig 15<br> .\thermodynamics | thermodynamic calculations (python code and input file) used to produce Fig. 16<br> -------------------------------------------------------------------------------------</p> <p>=====================================================================================<br> TERMS OF USE<br> -------------------------------------------------------------------------------------<br> The data contained in this repository is published under a Creative Commons Attribution 4.0 license.</p>
Final geometries and energies, statistical analysis and estimated errors of single metals and bimetallics for CO2 to methanol conversion
<p>The dataset accommodate all the extra data discussed in:<br>Pisal, P., Krejčí, O. & Rinke, P. Machine learning accelerated descriptor design for catalyst discovery in CO<sub>2</sub> to methanol conversion. <em>npj Comput Mater</em> <strong>11</strong>, 213 (2025). https://doi.org/10.1038/s41524-025-01664-9 </p> <p>The datased contains four types of data:</p> <ol> <li>All the final geometries and energies of adsorbated (*H, *O, *OCHO & *OCH3) and all the 158 single metals and bimetallic alloys on all the surfaces with Miller indices in {-2, -1, ... 2} optimized with Open Catalyst Project (OCP) 20 <em>equiformer_V2</em> machine-learned force-field model. These are in the <a href="https://zenodo.org/api/records/15587232/draft/files/geometries_and_energies.zip/content" target="_blank" rel="noopener noreferrer">geometries_and_energies.zip</a> file organized by the metal/alloys name, with the final geometries and enerigies in a json file, using a json ASE format.</li> <li>All the estimated mean absolute errors (MAE) of predicted adsorption energies for all the considered metals and bimetallic alloys in <a href="https://zenodo.org/api/records/15587232/draft/files/Estimated_MAEs_metals_bimetallics.csv/content" target="_blank" rel="noopener noreferrer">Estimated_MAEs_metals_bimetallics.csv</a> and xlsx file. The data content is identical, files differs only by a format.</li> <li>All the adsorption energy disctibutions (AEDs) for all the 158 metals/alloys and adsorbates in <span><a href="https://zenodo.org/api/records/15587232/draft/files/AEDs_metals_bimetallics.csv/content" target="_blank" rel="noopener noreferrer">AEDs_metals_bimetallics.csv</a></span> and xlsx files. The data content is identical, files differs only by a format.</li> <li>All the statistical information of the adsorption energies for all the 158 metals/alloys and adsorbates in <span><a href="https://zenodo.org/api/records/15587232/draft/files/Statistics_AEDs_metals_bimetallics.csv/content" target="_blank" rel="noopener noreferrer">Statistics_AEDs_metals_bimetallics.csv</a></span> and xlsx files. The data content is identical, files differs only by a format.</li> </ol>
Non-crystalline Zeolitic Imidazolate Frameworks Tethered with Ionic Liquids as Catalysts for CO2 Conversion into Cyclic Carbonates
<p>This folder /final_logs/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper</p> <p>"Design of Non-crystalline Zeolitic Imidazolate Frameworks Tethered with Ionic Liquids as Highly Active and Stable Catalysts for Mild CO2 Conversion into Cyclic Carbonates"</p> <p>where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...</p> <p> </p>
MOOC: ''The development of new technologies for CO2 capture and conversion''
<p>This MOOC on ''The development of new technologies for CO2 capture and conversion'' is given by international professors. Full playlist: https://youtube.com/playlist?list=PLc88uGJ1RIFWKci0m0opuUSQSUfPylYKU</p> <p>MODULE 1: CCUS Carbon Capture Storage and Utilization approach within CO2MPRISE project, introduction by Gabriele Mulas (UNISS).</p> <p>MODULE 2: Mechanochemical activation of Olivine, introduction by Sebastiano Garroni, senior researcher at University of Sassari (UNISS).</p> <p>MODULE 3: Innovative catalytic materials, introduction by Vasiliki Alexiou, project manager at Monolithos Ltd.</p> <p>MODULE 4: Metal hydrides, by Fabiana Gennari, researcher at Comisión Nacional de Energía Atómca (CNEA) – Argentina. || Chapter 4.1: Material synthesis and processes implementation.</p> <p>MODULE 5: Solid-oxides and graphene based systems for CO2 activation and conversion, by Francisco Gracia, professor at University of Chile.</p> <p>MODULE 6: Diffraction experiments for material characterization, by Stefano Enzo, senior researcher at University of Sassari (Italy).</p>
CO2-free conversion of CH4 to syngas using chemical looping
<p>Data that was used to produce the figures in the paper.</p>
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