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42 results for “Molybdenum”
Short-Range Electronic Interactions between Vanadium and Molybdenum in Bimetallic SAPO‑5 Catalysts Revealed by Hyperfine Spectroscopy
<ul> <li><strong>Data type</strong>: Experimental spectroscopic measurements, Computer Simulation and Analysis</li> <li>Files are with filename extensions: <strong>DSC</strong>, <strong>DTA</strong>, and <strong>m</strong>.</li> <li>Information on <strong>origin of the data</strong>: <ul> <li>EPR spectroscopic measurements with filename extensions <strong>DSC</strong> and <strong>DTA</strong></li> <li>EPR spectroscopic simulation and analyses with filename extension<strong> m</strong></li> </ul> </li> <li>Are the data <strong>generated</strong> (e.g. by a machine) or <strong>collected</strong> (e.g. by means of a survey)? <ul> <li>X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.</li> <li>Q-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with ER5106QT cavity and ER035 M NMR gaussmeter produced by Bruker.</li> </ul> </li> <li><strong>If the dataset includes multiple files that relate to each other:</strong> <ul> <li>Files in <strong>PARACAT_WP4_20230612_01_CW </strong>folder includes CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; simulations in m format.</li> <li>Files in <strong>PARACAT_WP4_20230612_02_Pulse</strong> folder includes Pulsed-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data.</li> </ul> </li> <li><strong>Information on</strong>: <ul> <li>specialized abbreviations: <strong>EPR</strong> – Electron Paramagnetic Resonance, <strong>CW</strong> – Continuous Wave EPR, <strong>HYSCORE </strong>– HYperfine Sublevel CORrelation spectroscopy</li> <li>definitions of variables: <strong>Magnetic field, Temperature</strong></li> <li>units of measurement: <strong>Gauss (G), K</strong></li> </ul> </li> </ul>
data for article "Enhancement of Superconductivity by Amorphizing Molybdenum Silicide Films Using a Focused Ion Beam"
<p>This dataset is the compilation of data used in the article "Enhancement of Superconductivity by Amorphizing Molybdenum Silicide Films Using a Focused Ion Beam" (<a href="https://doi.org/10.3390/nano10050950">https://doi.org/10.3390/nano10050950</a>). For more info of samples see metadata2.txt</p>
Twisted epitaxy of gold nanodiscs grown between twisted substrate layers of molybdenum disulfide
<p>We expand the concept of epitaxy to a regime of "twisted epitaxy" with the epilayer crystal orientation between two substrates influenced by their relative orientation. We annealed nanometer-thick gold (Au) nanoparticles between two substrates of exfoliated hexagonal molybdenum disulfide (MoS<sub>2</sub>) with varying orientation of their basal planes with a mutual twist angle from 0° to 60°. Transmission electron microscopy studies show that the Au alignment is midway between that of the top and bottom MoS<sub>2</sub> when the twist angle of the bilayer is small (< ~7°). For larger twist angles, Au has only a small misorientation with the bottom MoS<sub>2</sub> that varies approximately sinusoidally with the twist angle of the bilayer MoS<sub>2</sub>. Four-dimensional scanning transmission electron microscopy analysis further reveals a periodic strain variation (< |±0.5%|) in the Au nanodiscs associated with the twisted epitaxy, consistent with the Moiré registry of the two MoS<sub>2</sub> twisted layers.</p>
Ultrafast data of "Near-Infrared Plasmon-Induced Hot Electron Extraction Evidence in an Indium Tin Oxide Nanoparticle/Monolayer Molybdenum Disulfide Heterostructure"
<p>Ultrafast differential transmission data:</p> <p>- Ito.txt : differential transmission map of indium tin oxide nanoparticles pumped at 1750 nm</p> <p>- Ito_Mos2.txt : differential transmission map of indium tin oxide nanoparticle / monolayer MoS2 heterojunction pumped at 1750 nm</p> <p>- MoS2_ir.txt : differential transmission map of monolayer MoS2 heterojunction pumped at 1750 nm</p> <p>- MoS2_vis.txt : differential transmission map of monolayer MoS2 heterojunction pumped at 500 nm</p> <p> </p> <p>In the matrix the first line is the vector of the delays in femtosecond, while the first raw is the vector of the wavelengths in nanometers.</p>
IR data of the compounds published in "Synthesis and Reactivity of Molybdenum and Tungsten Alkyne Complexes Containing 6-Methylpyridine-2-thiolate Ligands"
<p>Here, the uploaded data are associated with the manuscript "Synthesis and Reactivity of Molybdenum and Tungsten Alkyne Complexes Containing 6-Methylpyridine-2-thiolate Ligands," published in Helvetica Chimica Acta under the following DOI: https://doi.org/10.1002/hlca.202100137<br>The .dpt files represent IR spectra of the compounds published in the manuscript. The labeling used consists of two parts, e.g., 1b – ME162, where 1b represents the label of the compound as presented in the manuscript, and ME162 represents the crystallographic label found in the supplementary information (SI).</p>
The Impact of Oxygen Surface Coverage and Carbidic Carbon on the Activity and Selectivity of Two-Dimensional Molybdenum Carbide (2D-Mo2C) in Fischer–Tropsch Synthesis
<p>Datasets categorized per figure and contain data in x,y format.</p> <p>for the DFT part:</p> <p>35 elementary steps were studied. Each step is marked RX_NEB_InitialState_FinalState, and corresponds to the neb calculation for the identification of the transition state. In each file, POSCAR_00 corresponds to the initial structure and POSCAR_09 to the final structure, in both cases after geometry optimization. In each state, a file with the vibration calculation for the calculation of the Gibbs Energy is included. </p> <p>The Gibbs energies of the initial, transition and final states in table format are provided in <em>Figure 4 - panel b - Gibbs Energies_Initial_Transition_Final_states_35_elementary_reactions</em></p> <p>The calculation of Gibbs energies of the gas phase molecules in the empty unit cell, used as reference states are provided in <em>Figure 4 - Reference_state_Gases_empty_unit_cell</em></p> <p>The computations for the comparison of the different sites (HMo, Hc, atop and bridge) are provided in <em>Table S6 - Comparison_adsorption_sites</em></p> <p>The computations on the model with a partial oxygen coverage (O.67 O ML) are provided in:</p> <p><em>Figure S29 - mo2c-ctx-3x3_067OML_C_CH_CCH</em></p> <p><em>Figure S29 - mo2c-ctx-3x3_067OML_CH3_H_CH4</em></p> <p><em>Figure S29 - mo2c-ctx-3x3_067OML_CO_C_O</em></p> <p><em>Figure S29 - mo2c-ctx-3x3_067OML_CO_O_CO2</em></p>
Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide
<p><strong>Abstract</strong></p> <p>Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS2) for small twist angles towards the R_h^M (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R_h^M (0°) and lowest-energy H_h^h (60°) configurations. When approaching R_h^M stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite-spin-occupied K and K’ valleys. Small twist angles towards the H_h^h configuration (60°) generate H_h^h and H_h^X stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moiré cell, which opens a gap between the two top-valence bands, which become flat already for relatively small moiré cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS<sub>2</sub>.</p> <p>The data set published in this repository was used to create the preprint published at <strong>https://doi.org/10.26434/chemrxiv-2023-rx2fz</strong>.</p> <p><strong>Content of repository</strong></p> <ul> <li>"ReaxFF_structure_optimization.zip": contains the inputs and outputs for all structure optimizations for ML, BL, and tBL systems using the Reax force field, performed using LAMMPS.</li> <li>" bilayer_verification_ReaxFF_with_DFT.zip": contains the inputs and outputs for verifying the results of the Reax force field by running DFT geometry optimization and total energy calculations in FHI-aims for the high-symmetry bilayer stackings.</li> <li>"QATK_band_structures_and_eff_mass.zip": contains the inputs and outputs of all calculations done via QuantumATK (QATK), including calculations for ML, BL, and tBL systems on DFT and DFTB level of theory.</li> <li>"TB_fit.zip": contains the Python scripts and input data (DFTB band structure) used to fit the TB Hamiltonians as described in the Methods section and shown in the Supplementary Material.</li> <li>"effective_masses_from_bands.zip": contains the extraction of the effective hole masses from the bands calculated at the DFTB level of theory in QATK.</li> </ul>
Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties
<p><strong>Abstract</strong></p> <p>Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes the corrugation of individual layers, formation of stacking domains and other structural elements, and electronic structure changes due to the atomic reconstruction and superlattice effects. However, how these properties change with the twist angle, <em>θ</em>, is not yet well understood. Here, we monitor the change of twisted bilayer (tBL) MoS<sub>2</sub> characteristics as a function of <em>θ</em>. We identify distinct structural regimes, each with particular structural and electronic properties. We employ a hierarchical approach ranging from a reactive force field through the density-functional-based tight-binding approach and density-functional theory. To obtain a comprehensive overview, we analyzed a large number of tBLs with twist angles in the range of <span class="math-tex">\(\theta=0.2^\circ\dots59.6^\circ\)</span>. Some systems include up to half a million atoms, making structure optimization and electronic property calculation challenging. For <span class="math-tex">\(13^\circ \lessapprox \theta \lessapprox 47^\circ\)</span>, the structure is well-described by a moiré regime composed of two rigidly twisted monolayers. At small twist angles (<span class="math-tex">\(\theta\leq3^\circ\)</span> and <span class="math-tex">\(57^\circ\leq\theta\)</span>), a domain-soliton regime evolves, where the structure contains large triangular stacking domains, separated by a network of strain solitons and short-ranged high-energy nodes. The corrugation of the layers and the emerging superlattice of solitons and stacking domains affects the electronic structure. Emerging predominant characteristic features are Dirac cones at <em>K</em> and kagome bands. These features flatten for <em>θ</em> approaching 0<sup>∘</sup> and 60<sup>∘</sup>. Our results show at which range of <em>θ</em> the characteristic features of the reconstruction, namely extended stacking domains, the soliton network, and superlattice, emerge and give rise to exciting electronics. We expect our findings also to be relevant for other tBL systems.</p> <p>DOI: 10.1088/2053-1583/aceb75</p> <p><strong>Overview</strong></p> <p>This repository contains calculation files, optimized structures, and visualization movies for studies of twisted-bilayer MoS<sub>2</sub>, focussing on structural properties and electronic structure. Each directory has its own README.md file with additional information, separated by what data is included and the method used.</p> <p><strong>Geometry optimization</strong></p> <ul> <li>Directory `calc_structure_optimization_ReaxFF`: calculation files of the structure optimization of all studied structures, done with ReaxFF.</li> <li>Directory `calc_structure_optimization_DFT`: validation calculation files of the ReaxFF-optimized structures using DFT optimization.</li> </ul> <p><strong>Electronic structure calculations</strong></p> <ul> <li>Directory `calc_electronic_properties_DFT`: calculation files of electronic structure calculations on the DFT level.</li> <li>Directory `calc_electronic_properties_DFTB`: calculation files of electronic structure calculations on the DFTB level</li> </ul> <p><strong>Results</strong></p> <ul> <li>Directory `structures_rigidly_twisted`: structure files in cif format of the rigidly twisted (flat) systems, labeled by their twist angle.</li> <li>Directory `structures_fully_optimized`: structure files in cif format of the fully ReaxFF-optimized systems, labeled by their twist angle.</li> <li>Directory `movies`: visualization of the change of the interlayer distance landscape and the strain fields with the twist angle.</li> <li>Additionally, the script `plot_interlayer_distance.py` is included, which was used to create the individual frames of the movie showing the interlayer distance.</li> </ul>
Twisted epitaxy of gold nanodiscs grown between twisted substrate layers of molybdenum disulfide
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Growth of carbon nanofibres on molybdenum carbide nanowires and their self-decoration with noble-metal nanoparticles
<p>High specific surface area makes carbon nanofibres suitable for catalyst support. Here we report on optimisation of carbon nanofibre (CNF) growth on molybdenum carbide nanowires (MoCNW) by direct carburization of Mo<sub>6</sub>S<sub>2</sub>I<sub>8</sub> nanowire bundles. Typical CNFs obtained by this method are several hundreds of nanometres long at a diameter of 10-20 nm. We show that nanofibre growth does not depend on the initial morphology of the nanowires: nanofibres grow on individual bundles of MoCNW, on dense networks of nanowires deposited on silicon substrate, and on free-standing nanowire foils. We find that carbon nanofibres remain firmly attached to the nanowires even if they are modified into Mo<sub>2</sub>C and further into MoS<sub>2</sub> nanowires. The method thus enables production of a novel hybrid material composed of MoS<sub>2</sub> nanowires densely covered with carbon nanofibres. We have additionally shown that the obtained CNFs can easily be self-decorated with platinum nanoparticles with diameters of several nanometres directly from water solution at room temperature without reducing agents. Such efficient synthesis and decoration process yield hybrid platinum/CNF/molybdenum-based NW materials, which are a promising material for a wide range of possible future applications, including sensitive sensorics and improved catalysis.</p>
Data from: Rising CO2 accelerates phosphorus and molybdenum limitation of N2-fixation in young tropical trees
Background and Aims: Nitrogen fixation may be critical for supplying the nitrogen (N) needed to maintain the tropical carbon sink in a world of rising atmospheric CO2. However, we do not know whether increased CO2 acts to exacerbate nutrient limitation on the fixation process itself. We experimentally test this idea by growing N2-fixing plants in pre-Industrial (280 ppm), present-day (400 ppm), and doubled (800 ppm) atmospheric CO2. Methods: In a greenhouse experiment, we grew tree seedlings from N2-fixing species and a non-fixing species at three CO2 concentrations with control, +P (phosphorus), +Mo (molybdenum), and +P+Mo nutrient treatments. Results: We found nutrient limitation to be minimal at pre-Industrial CO2, but with increasing CO2 fixer growth and fixation became increasingly limited by P and by a P-by-Mo interaction. At 400 ppm, plants with +P grew ~50% faster and fixed 10-15x more N2 based on nodule mass and nitrogenase activity. At 800 ppm, plants with +P+Mo grew 200% more, and fixed 25x more N2, suggesting Mo-P co-limitation at elevated CO2. Conclusion: Our findings imply that complex patterns of nutrient limitation can develop as CO2 rises, potentially suppressing tropical N2-fixation and new inputs of N needed to sustain the tropical carbon sink.
Spectral emissivity of sandblasted molybdenum from 1250 K to 3190 K
<p>This dataset contains spectral emissivity values determined from 1250 K to 3190 K by three laboratories on a batch of sandblasted specimens machined in the same block of molybdenum.</p>
Specific heat of molybdenum from 23 °C to 2607 °C
<p>This dataset contains specific heat values determined from 23 °C to 2607 °C by five laboratories on a batch of specimens machined in the same block of molybdenum.</p>
Combined data file for Jokinen et al. "Depth and intensity of the sulfate-methane transition zone control sedimentary molybdenum and uranium sequestration in a eutrophic low-salinity setting", Applied Geochemistry 122, 2020
<p>The datafile contains all the new raw data presented in the figures in the publication.</p>
Dataset for Paul et al., "Revisiting the applicability and constraints of molybdenum and uranium-based paleo redox proxies: comparing two contrasting sill fjords", Biogeosciences, 2023
<p>The datafile contains the solid phase data for Gullmar Fjord (GF-117) and Koljö Fjord (KF-43), presented in Figures 3, 4 and 6 in the publication:</p> <ol> <li>pore water data (SO<sub>4</sub><sup>2-</sup>, ΣH<sub>2</sub>S, Fe, Mn, Mo, and U)</li> <li>solid-phase carbon and nitrogen data (TOC, TN, C/N, OC<sub>terr</sub> and OC<sub>phyt</sub>)</li> <li>solid-phase sequential extraction data (Mo, U, Fe, Mn, Al, Ca, and S)</li> <li>Mo and U-Enrichment Factors (EF)</li> </ol>
Data from: Rising CO2 accelerates phosphorus and molybdenum limitation of N2-fixation in young tropical trees
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Growth of carbon nanofibres on molybdenum carbide nanowires and their self-decoration with noble-metal nanoparticles
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Data from: Rapid nitrogen fixation by canopy microbiome in tropical forest determined by both phosphorus and molybdenum
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Reducing honey bee winter mortality with molybdenum supplementation: field evidence across Europe
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IR data of the compounds published in "Replacement of Molybdenum by Tungsten in a Biomimetic Complex Leads to an Increase in Oxygen Atom Transfer Catalytic Activity"
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