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15 results for “X-ray Absorption Spectroscopy”
Dataset of "Structural Development on Ru and RuO2 Electrodes during Oxygen Evolution – an operando soft X-ray Absorption Spectroscopy Approach"
<p>Time resolved in-situ X-ray absorption spectroscopy (XAS) in soft X-ray region was used to characterize polarized interphase on Ru and Ru oxide based electrodes under oxygen evolution reaction (OER) conditions. XAS spectra were used to align the type and population of oxygen-containing species formed at electrodes at anodic potentials with local electronic structure of the OER catalyst. The operando soft XAS data do not identify a single rate limiting process at potentials negative to 1.4 V vs Ag/AgCl. Individual intermediates of the oxygen evolution process coexist at the surface at potentials preceding the actual OER onset. The OER is accompanied with redistribution of the electron density resulting for a start of the catalytic cycle reflecting increased population of oxygen vacancies at the surface. The observed spectral behavior indicates a confinement of the OER to the coordination unsaturated sites (cus) at the surface. </p>
Platinum-Iron(II) Oxide Sites Directly Responsible for Preferential Carbon Monoxide Oxidation at Ambient Temperature: An Operando X-ray Absorption Spectroscopy Study
<p>Open data for "Platinum-Iron(II) Oxide Sites Directly Responsible for Preferential Carbon Monoxide Oxidation at Ambient Temperature: An Operando X-ray Absorption Spectroscopy Study" Angew. Chem.Int. Ed. 2023,62, e202214032(1 of 11) <a href="https://doi.org/10.1002/anie.202214032">https://doi.org/10.1002/anie.202214032</a></p>
Atomic-scale environment of niobium in minerals as revealed by X-ray absorption spectroscopy at the Nb K-edge
<p>This data set provides the raw EXAFS and XRD data of the manuscript '<strong>Atomic-scale </strong><strong>environment of niobium in minerals as revealed b</strong><strong>y </strong><strong>X-ray absorption spectroscop</strong><strong>y at the Nb </strong><strong>K</strong><strong>-edge'</strong> submitted to European Journal of Mineralogy.</p> <p>- EXAFS data files were converted into .txt for more accessibility. <em>Pcl</em> is the abbreviation for <em>pyrochlore. </em>The files are accoridngly labelled.</p> <p>- XRD data files for synthetic Nb-doped compounds start with 'XRD_...'.</p> <p>- The refined crystal structure of hydropyrochlore is 'hydropcl_01.cif' file.</p> <p> </p> <p> </p>
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>
Data and Scripts for Publication: Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy
<p>Data and scripts for the publication titled Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy.</p> <p>Article available at <a href="https://doi.org/10.1088/2399-6528/ad1f73">10.1088/2399-6528/ad1f73</a></p>
Data for "Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy"
<p>Underlying data for figures 1-3 and supplementary figures S1-S7 for the paper entitled 'Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy'.</p>
Single-shot multi-keV X-ray absorption spectroscopy using an ultrashort laser wakefield accelerator source
<p>The data contained in this repository was used to generate the figures for the publication "Single-shot multi-keV X-ray absorption spectroscopy using an ultrashort laser wakefield accelerator source".</p>
Studying energy materials under operating conditions by X-ray absorption spectroscopy using the new OÆSE endstation at BESSY II
<div>For the "Predicted undulator gap offset", ID of binary files in "undulator gap detuning" folder are:</div> <div>[474,475,476,477,478] for oxygen K-edge measurements with corresponding offset gap values of [20,15,10,5,-1.672]</div> <div>[466,468,469,470,472,473] for nickel L23-edge measurements with corresponding offset gap values of [30,43,35,10,20,-1.672]</div> <div> <div> </div> <div>For the "Beam blocking between data acquisition" data, files uploaded for "maximum flux" ("high_dose_5MH3PO3.txt") and "beam blocker" ("low_dose_5MH3PO3.txt")</div> <div> </div> <div>For the "Operation of the cell at different temperatures" data, files uploaded for 25°C ("CV_planarPt_5MH3PO3_25C.txt") and for 72°C ("CV_planarPt_5MH3PO3_72C.txt")</div> <div> <div> </div> <div> <div>For the "Detuning the undulator gap minimizes the radiation-induced oxidation" plot, in the "Undulator detuning P K-edge" folder the files are:</div> </div> </div> <div> <div>["w_AuMesh,Ugap=6p0_I0=58nA_t=10min.txt",</div> <div>"w_Aumesh_Ugap=6p15_I0=9nA_t=20min.txt",</div> <div>"w_AuMesh_Ugap=6p11_I0=18nA_t=30min.txt",</div> <div>"w_AuMesh_Ugap=6p05_I0=40nA_t=40min.txt"] with [100,69,31,16]% of maximum flux respectively</div> <div>"aqueous_1M_H3PO3_exp_PK_XAS.txt" and "aqueous_1M_H3PO4_exp_PK_XAS.txt" are the reference spectra of aqueous 1M H3PO3 and 1M H3PO4 respectively</div> <div> </div> <div> <div>For the "Variation of the position of the irradiated sample", in the "NCA degradation damage" folder the files are:</div> <div> <div>[1271,1272,1273] for oxygen K-edge measurement for 1st, 2nd and 3rd scan in the same position</div> <div>[1297,1298,1299] for nickel L3-edge measurement for 1st, 2nd and 3rd scan in the same position</div> <div>[1304] for nickel L3-edge spectra for measurement in a new position</div> </div> </div> <div> </div> <div>For the "Cu samples electrodeposited under different conditions " in the "Different Cu electrodeposition protocols" folder, the files are:</div> <div>at the Cu L3-edge:</div> <div> <div>electrolyte = "Scan_1107_2022_10_08_aq_CuSO4.sdat"</div> <div>Cu2O = "Scan_2020_2022_11_02_Cu2O_in_CuSO4.sdat"</div> <div>Cu = "Scan_2028_2022_11_02_Cu_in_CuSO4.sdat"</div> <div>at the Cu K-edge:</div> <div> <div>electrolyte = "Scan_2007_2022_11_02_aq_CuSO4.dat"</div> <div>Cu2O = "Scan_2021_2022_11_02_Cu2O_in_CuSO4.dat"</div> <div>Cu = "Scan_2033_2022_11_02_Cu_in_water.dat"</div> <div>and the electrochemistry:</div> <div>"scan_2027" for the Cu electrodeposition</div> <div>"3_ED_CA_XXX_CuSO4_RHE_YYY.mpr" for the 5 files related to the Cu2O electrodeposition</div> </div> </div> </div> <div> </div> <div>The spectromicrographs are the files:</div> <div>1247 for the TFY mode</div> <div>1248 for the PFY mode</div> <div> </div> <div>The FEXRAV signals are given by the following IDs:</div> <div> <div> <div>[1998,2002,2009] for the chemical species ["sXAS-Main peak (Cu2O)","sXAS-Secondary peak (Cu(0))","hXAS-Main peak"]</div> </div> </div> <div> </div> </div>
Computational data for "Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L$_{2,3}$- Edges"
<p>Contains:<br><br>1. Code for and results from, time-dependent Schroedinger equation simulations for the molecular normal modes under strong electric fields inducing impulsive stimulated Raman processes.</p> <p>2. Molecular orbitals obtained from ROKS calculations for the C 1s and Cl 2p excited states (with spin-free one-electron X2C). </p>
Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-ray Absorption Spectroscopy Data by Machine Learning
<p>The repo contains all codes and data related to the JPCC publication entitled "Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-ray Absorption Spectroscopy Data by Machine Learning"</p>
Raw data: Electronic and Structural Property Comparison of a Novel vs. a Commercial Iridium-based OER Catalysts Enabled by Operando Ir L3-edge X-ray Absorption Spectroscopy
<p>Raw data for the manuscript titled:</p> <p><strong>Electronic and Structural Property Comparison of a Novel vs. a Commercial Iridium-based OER Catalysts Enabled by <em>Operando </em>Ir L3-edge X-ray Absorption Spectroscopy</strong></p> <p> </p>
Exploring the chemical and structural change of copper porphyrins upon charging by means of synchrotron X-ray absorption spectroscopy
<h2><span>Abstract</span></h2> <p><span>In response to the growing demand for battery materials, researchers explore alternative resources with a focus on sustainability. Among these, organic electrode materials—including porphyrins—have emerged as promising candidates due to their advantageous properties, such as rapid charging capabilities and high energy densities. However, despite their potential, the precise charging mechanism of these alternatives remains elusive. To address this gap, our study delved into copper porphyrins, with a primary focus on [5,15-bis(ethynyl)-10,20-diphenylporphinato] copper(II) (CuDEPP). Employing synchrotron X-ray absorption spectroscopy in <em>operando</em> mode, we probed the evolution in chemical and electronic structure of Cu in CuDEPP. Our findings unequivocally demonstrate the participation of copper as a redox center during reversible charge storage, shedding light on its superior electrochemical performance. Furthermore, a combined approach involving extended X-ray absorption fine structure (EXAFS) studies and theoretical calculations provided deeper insights into the observed structural distortion during the charge storage process. Notably, our results support the hypothesis that redox processes, specifically those involving the aromatic porphyrin ring, drive the electrochemical activity of CuDEPP. In summary, our investigation offers important insights into the charging mechanism of copper porphyrins—an essential step toward advancing sustainable organic materials for batteries. </span></p>
Extended X-ray absorption spectroscopy using an ultrashort pulse laboratory-scale laser-plasma accelerator
<p>The data contained in this repository was used in the production of the publication "Extended X-ray absorption spectroscopy using an ultrashort pulse laboratory-scale laser-plasma accelerator"</p>
Supplementary data for the manuscript "Aqueous phase behavior of glyoxal and methylglyoxal observed with carbon and oxygen K-edge X-ray absorption spectroscopy".
<p>XAS carbon and oxygen K-edge measurements of aqueous solutions of glyoxal and methylglyoxal and their mixtures with sodium chloride and ammonium sulfate. XAS oxygen K-edge measurements of aqueous glycerol and mixtures with the above-mentioned inorganic salts.</p>
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