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8 results for “XANES”
XPS and XANES spectra for Li doped MoS2 few-layer films
<p><strong>Description</strong></p> <p>Dataset for x-ray photoelectron (XPS) and absorption near-edge structure (XANES) spectra of Li doped MoS<sub>2</sub> nanofilms grown by one-zone sulfurization on c-plane sapphire substrate.</p> <p> </p> <p><strong>XPS Data formats</strong></p> <p>The same XPS datasets are saved into two different data formats.</p> <ol> <li><a href="https://doi.org/10.1002/sia.740130202">VAMAS</a> (ASCII ISO 14976)</li> <li>Plain text column files: Double-column files (dat) and corresponding metadata files (txt)</li> </ol> <p> </p> <p><strong>XANES Data formats</strong></p> <ol> <li>XDI (<a href="http://github.com/XraySpectroscopy/XAS-Data-Interchange">XAS Data Interchange</a>): raw XANES data</li> <li>PRJ (Athena Project File): normalized XANES data processed in <a href="http://bruceravel.github.io/demeter/">ATHENA free software package.</a></li> </ol> <p> </p>
3d Transition Metal K-edge XANES Dataset for Machine Learning Models
<p><strong>Data</strong><br><br>This dataset contains machine learning data for K-edge X-ray Absorption Near-Edge Structure (XANES) prediction models for eight 3d transition metals (Ti -Cu).</p> <ul> <li><strong>features_and_spectra:</strong> Material features (X) and corresponding XAS spectra (y) for each dataset split: training (train), validation (val), and test.</li> <li><strong> material_id_and_site:</strong> Material identifiers and site indices (according to <a href="https://github.com/AI-multimodal/Lightshow">Lightshow</a>) for each dataset split. </li> </ul> <p><strong>Funding</strong><br><br>This research is based upon work supported by the U.S. Department of Energy, Office of Science, Office Basic Energy Sciences, under Award Number FWP PS-030. This research also used theory and computational resources of the Center for Functional Nanomaterials, which is a U.S. Department of Energy Office of Science User Facility, and the Scientific Data and Computing Center, at Brookhaven National Laboratory under Contract No. DE-SC0012704 and by Brookhaven National Laboratory (BNL), Laboratory Directed Research and Development (LDRD) grant no. 24-004.</p> <p> </p>
In-situ XANES data for the calcination of Ca(II)/Ce(IV)-doped LaPO4 monazite
<p>These files include raw data from high temperature in-situ HERFD-XANES measurements at the ROBL beamline at the ESRF as well as laboratory PXRD data of the solid solution La1-xCax/2Cex/2PO4 produced by co-precipitation and a solid state route. All necessary background information will be found in the journal article this data will be linked to.</p>
Niobium speciation in minerals revealed by L2,3-edges XANES spectroscopy
<p>This metadata file gathers crystal-chemical, crystallographic and spectroscopic raw data supporting the manuscript entitled “Niobium speciation in minerals revealed by L<sub>2,3</sub>-edges XANES spectroscopy“ submitted to <em>American Mineralogist</em>. </p> <p><strong>EMP_natural_references:</strong> spreadsheet compiling crystal-chemical data of the Nb geological references (columbite, fluorcalciopyrochlore, hydropyrochlore, latrappite, niocalite) obtained from electron microprobe analysis (EMP_crystal_chemistry_references.xls). </p> <p><em>Analyses were conducted on a CAMECA SX Five electron at the CAMPARIS facility (Sorbonne Universite, Paris). Two to seven spots were probed for each sample at 15 kV and 40 nA for the major elements and at 15 kV and 299 nA for minor and : trace elements. WDS analyses were performed using the following standards: albite for Na, diopside for Mg, Si and Ca, orthoclase for Al and K, MnTiO<sub>3</sub> for Mn and Ti, hematite for Fe, BaSO<sub>4</sub> for Ba; topaze for F, LiNbO<sub>3</sub> for Nb, metallic Ta for Ta, SrSi for Sr, zircon for Zr, galena for Pb, monazite for Th, uraninite for U, and REE-bearing silicates for for Y, La, Ce, Nd.</em></p> <p><strong>XANES_spectra: </strong>raw X-ray absorption data files (.dat). There are either one or two files per sample (_01/_02). Amounts of Nb in Ti oxide samples are mentionned in file titles (Nb1pc/Nb5pc/Nb10pc). </p> <p><em>Niobium L<sub>2,3-</sub>edges XANES spectra were recorded on the LUCIA beamline of the SOLEIL synchrotron radiation facility (Gif-sur-Yvette, France) operating with a storage ring current of 450 mA and energy of 2.75 GeV. A double crystal Si(111) monochromator crystal was used with an energy resolution of 0.25 eV at 2400 eV and calibrated at this energy using Nb<sub>2</sub>O<sub>5</sub>.</em></p> <p><strong>XRD_geological_references:</strong> spreadsheet compiling crystal-cell parameters obtained from the reduction of single-crystal XRD data (geological_samples_crystal_cell_data.xls). The number of reflections indexed and teta range of measurement are specified.</p> <p><em>An Agilent Diffraction Xcalibur-S diffractometer equipped with a Sapphire CCD-detector with Mo K-α<sub>1</sub> radiation (λ = 0.71073 Å, graphite monochromator) was used at room temperature. Data reduction, cell refinement and space group determination were performed using CrysAlisPro software. </em></p> <p><strong>XRD_synthetic_samples:</strong> XRD data obtained for the synthetic samples (.csv/.xrdml). Amounts of Nb in Ti oxide samples are mentionned in file titles (Nb1pc/Nb5pc/Nb10pc). </p> <p><em>X-ray diffraction was performed with a PANALYTICAL X’pert Pro MPD diffractometer. Measurements were carried out in Bragg-Brentano geometry using a Co K-α anode in order to minimize the X-ray absorption of Fe in iron oxide synthetic compounds. Data were recorded with an X’Celerator detector between 3 ° 2θ and 90 ° 2θ with 0.017 ° steps. Incident beam mask was fixed at 20 mm and soller slits at 0.04 rad.</em></p>
Core-Hole Spectroscopy of Energy Conversion and Storage-Related Phosphorus Compounds Using Soft and Hard X rays (Experimental XANES dataset)
<p>Dear readers,</p> <p>In the following, we provide the complete experimental X-ray absorption near-edge structure (XANES) spectroscopy dataset given in our investigation of: "Core-Hole Spectroscopy of Energy Conversion and Storage Related-Phosphorus Compounds Using Soft and Hard X-rays". This dataset includes partial fluorescence yield (PFY)-XANES at P <em>K</em>-edge and P <em>L</em><sub>2,3</sub>-edge of 9 solid P-containing compounds with different chemical environments and oxidation states ranging from P(-III) to P(V), namely: GaP, InP, red phosphorus (Red-P), H<sub>3</sub>PO<sub>3</sub>, Na<sub>2</sub>H<sub>2</sub>P<sub>2</sub>O<sub>6</sub>, H<sub>3</sub>PO<sub>4</sub>, KH<sub>2</sub>PO<sub>4</sub>, Na<sub>2</sub>HPO<sub>4</sub>, InPO<sub>4</sub>. Additionally, P <em>K</em>-edge XANES spectra of aqueous P-containing acids: 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>4</sub>, 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>3</sub>, as well as the solution mixture of 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>3</sub> + 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>4</sub>, and 0.1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>3</sub> + 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>4</sub>.</p>
TXRF and TXRF-XANES data for characterization of unique aerosol pollution episodes in urban areas
<p>The dataset contains the raw data for elemental composition and copper/bromine speciation determined in size-fractionated aerosol particles sampled by a May-type cascade impactor. </p> <p>These data are related to the journal article <strong>Characterization of unique aerosol pollution episodes in urban areas using TXRF and TXRF-XANES </strong>by Otto Czömpöly, Endre Börcsök, Veronika Groma, Simone Pollastri and Janos Osan, published in Atmospheric Pollution Research Volume 12, Issue 11, November 2021, 101214. <a href="https://doi.org/10.1016/j.apr.2021.101214">https://doi.org/10.1016/j.apr.2021.101214</a></p> <p>The elemental composition data were produced by total-reflection X-ray Spectrometry (TXRF) at Centre for Energy Research, Budapest, Hungary. </p> <p>The file "TXRF.zip" contains raw spectra as "*.spe", fitting results as "*.asr", calibration file "aer_mo.cal" and calculated elemental masses along the 20-mm stripe samples as "*.apr", all as text files in AXIL/QXAS format.</p> <p>The copper and bromine speciation data were produced by X-ray absorption near-edge structure (XANES) recorded in the TXRF detection mode at the XRF beamline of Elettra Sincrotrone Trieste, Italy.</p> <p>The file "XANES.zip" contains average XANES spectra of several energy scans for each sample as "*.xmu" and linear combination fitting results as "*.lcf", all as text files in Athena/Ifeffit format.</p> <p>The files are grouped in folders related to aerosol particles collected during the five pollution episodes (A-E) and near pollution sources as presented in the publication. The digit following the sample number denotes the impactor stage number (3-9), numbered from large (4.5-8.9 um) to small (70-180 nm) particle fractions. </p>
HERFD-XANES and vtc-XES data acquired during CO2RR conditions for Ni single atom catalysts
<p>HERFD-XANES and vtc-XES data (.h5 files) relative to the pubblication: "Unveiling the Adsorbate Configurations in Ni Single Atom Catalysts during CO2 Electrocatalytic reduction using Operando XAS, XES and Machine Learning".</p>
Light Transition Metals K-edge XANES
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