cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2020.0115658963
title: CW EPR Investigation of Red-Emitting CaS:Eu Phosphors: Rationalization of Local Electronic Structure - data

description: A series of commercial and prepared CaS:Eu2+ rare earth activated phosphors are investigated following different post-synthetic treatments. A number of species directly related to the function of the material are characterized using electron paramagnetic resonance (EPR) spectroscopy. Isolated Eu2+ sites are identified and associated with the substitutional doping for Ca2+ in the lattice which are responsible for the 645 nm emission of interest. Another inactive Eu2+ site based within a “EuO” type phase aggregated on the surface of the material is also identified, as well as competitive F+ center defects that are known to reduce emission from the Eu2+ sites. Intrinsic Mn2+ impurities are identified and used as local order probes to determine changes in ordering and symmetry upon cryo-milling and heating treatments of the samples. X-ray photoelectron (XPS) and photoluminescence (PL) spectroscopies are also conducted to complement the local structure observations. The reported data is useful in understanding how the nature of the lattice affects ground state electronic structure of functional defective sites, for the development of efficient and selective materials. The datasets are in a single excel spreadsheet (.xlsx) in text format, containing all of the presented data Figures 1-6; Figures S1-13 (Supporting information); with a description of the contents included in the first worksheet. The dataset contains, in general: multi-frequency electron paramagnetic resonance (EPR) spectroscopy data of all reported samples, experimental and simulated using the EasySpin toolbox in MATLAB (see main paper for reference), corresponding to Figures 1-4, S1-S7; X-ray photoelectron spectroscopy (XPS) data of CaSEu_1, CaSEu_2, CaSEu_3, CaSEu_SSR including experimental survey, high resolution region measurements, and fitted simulations using the CasaXPS program (see main paper for reference), corresponding to Figures 5, S11 12 13; Experimental luminescence spectroscopy data of CaSEu_1, CaSEu_2, CaSEu_Na, CaSEu_Na_C3, CaSEu_SSR corresponding to Figure 6.
DOI: 10.17035/d.2020.0115779666
title: First-principles DFT Insights into the Adsorption of Hydrazine on Bimetallic β1-NiZn Catalyst: Implications for Direct Hydrazine Fuel Cells - data

description: We present a systematic first-principles density functional theory study with dispersion corrections (DFT-D3) of hydrazine adsorption on the experimentally observed (111), (110) and (100) surfaces of the binary β1-NiZn alloy. A direct comparison has been drawn between the bimetallic and monometallic Ni and Zn counterparts to understand the synergistic effect of alloy formation. The hydrazine adsorption mechanism has been characterised through adsorption energies, Bader charges, the d-band centre model, and the coordination number of the active site - which is found to dictate the strength of the adsorbate-surface interaction. The bimetallic β1-NiZn nanocatalyst is found to exhibit higher activity towards adsorption and activation of hydrazine compared to the monometallic Ni and Zn counterparts. The Ni-sites of the bimetallic NiZn surfaces are found to be generally more reactive than Zn sites, which is suggested to be due to the higher d-band centre of -0.13 eV (closer to the Fermi level), forming higher energy anti-bonding states through Ni-N interactions. The observed synergistic effects derived from surface composition and electronic structure modification from Ni and Zn alloying should provide new possibilities for the rational design and development of low-cost bimetallic Ni-Zn alloy catalysts for direct hydrazine fuel cell (DHFC) applications. The data underpinning the research are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 7 datasheets which gives information about the bulk structure of monometallic Ni and Zn and bimetallic NiZn; hydrazine (N2H4) adsorption structures adsorption Ni(111), Zn(001), NiZn(111), NiZn(110) and NiZn(100) surfaces. Data for the optimized structures are available in CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad and displayed using VESTA software.
DOI: 10.17035/d.2020.0112716358
title: SHREC'20: Shape correspondence with non-isometric deformations - AIM@SHAPE (data)

description: We have curated a dataset of 3D scans of objects from existing data repositories. All scans are of quadruped mammals. Shapes were primarily created using a variety of capturing techniques. Ground-truth corresdpondences were then established by three experts. Shapes (e.g., a giraffe and a dog) exhibit substantial non-isometric deformation, which prove challenging for existing shape matching methods. The dataset consists of both partial and watertight (i.e., full) meshes. Additional complexities caused by scanning, such as geometric and topological change, are also present. Pairs of shapes are assigned to test-sets of gradually increasing non-isometry. This dataset has been split into two parts to help make the licences clearer. This part contains the following shapes from the AIM@SHAPE-VISIONAIR Shape Repository: elephant_b, giraffe_b, cow, camel_a, camel_b, bear.
DOI: 10.17035/d.2020.0112373427
title: SHREC'20: Shape correspondence with non-isometric deformations - Sketchfab (data)

description: We have curated a dataset of 3D scans of objects from existing data repositories. All scans are of quadruped mammals. Shapes were primarily created using a variety of capturing techniques. Ground-truth corresdpondences were then established by three experts. Shapes (e.g., a giraffe and a dog) exhibit substantial non-isometric deformation, which prove challenging for existing shape matching methods. The dataset consists of both partial and watertight (i.e., full) meshes. Additional complexities caused by scanning, such as geometric and topological change, are also present. Pairs of shapes are assigned to test-sets of gradually increasing non-isometry. This dataset has been split into two parts to help make the licences clearer. This part contains the following shapes: bison; dog; elephant_a; giraffe_a; hippo; leopard; pig; rhino.
DOI: 10.17035/d.2020.0112663799
title: The development, design and characterisation of a scale model horizontal axis tidal turbine for dynamic load quantification - data

description: The data set contains experimental data collected during towing tank testing of horizontal axis tidal turbine. The 1/20th scale tidal turbine was tested at the Kelvin Hydrodynamic Laboritory tow tank facility in Glasgow. The data sets include measurements taken from instrumentation measuring turbine loading as well as readings taken of generator/motor parameters. Furthermore, the data sets include readings of a series of capacitance ultrasonic wave probes. The data is presented as a .mat workspace. The work space consists of a structure named 'Data'. WIthin the structure there are fields for load measurements [Data.RotorData], load measurement instrument zero readings [Data.ZeroData], generator/motor readings [Data.MotorData] and for numerous non-dimensional parameters TSR, CP etc. NOTE: Cp1 and Cq2 refer to power and torque coefficients caclulated using rotor data, where as Cp2 and Cq2 refer to the same non-dimensional coeffcients which were calculated using motor data. Each field has numerous entries which correspond to differing operating rotational velocities.
DOI: 10.17035/d.2020.0112140691
title: Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach - data

description: Herein, we demonstrate the single-step microwave radiation assisted approach to develop nitrogen (N) and phosphorous (P) co-doped carbon quantum dots (NP-CQD). The developed NP-CQD showed enhancement in visible light photocatalytic activity towards methylene blue dye degradation than that of N-CQD and P-CQD due to creation of energy states thereby decrease in its work function which is corroborated by Ultraviolet photoelectron spectroscopy as determined experimentally as well as first principles Density Functional Theory (DFT) calculations as determined theoretically. The experimental and Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 11 datasheets. The experimental data consist of UV-Visible absorption spectrum; XRD patterns; high-resolution XPS; Ultraviolet photoelectron spectrum; UV-Visible spectrum of MB degradation. The DFT data is comprised of optimized structures for the pure, nitrogen (N) and phosphorous (P) co-doped carbon quantum dots (NP-CQD). The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by VESTA program, MS Office or WordPad.
DOI: 10.17035/d.2020.0111777454
title: Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations"

description: Data is presented for: a) The interaction distances between specific atoms of interest (defined in the manuscript) as a function of time during the molecular dynamics simulations b) The free energy profile as a function of a collective variable (defined in the manuscript) both at convergence of the metadynamics simulations, and after an additional 500 gaussian hills have been added to the free energy landscape (as defined in the manuscript) in order calculate error bars. The data is for simulations consisting of 1, 3 and 5 methanol molecules in the presence of 1 or 2 Al sites in the H-ZSM-5 structure (defined in the manuscript).
DOI: 10.17035/d.2020.0112138531
title: The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production: In Situ Monitoring and Density Functional Theory Calculations - data

description: Biodiesel has emerged as a promising alternative fuel to replace dwindling fossil-based resources, particularly in view of its added environmental merit of reducing additional air pollution. Its specific attraction stems from the similarity of its physical properties to fossil fuel-derived diesel. Although the production of biodiesel is a relatively straightforward process, reaction progress monitoring and product analysis require costly specialist equipment, such as gas chromatography and mass spectrometry. In this study, we investigate the use of pH in monitoring the progress of carbonate-catalysed transesterification reactions. Specifically, we focus on potassium and sodium carbonates and sunflower oil. Our results are consistent with the results obtained by other studies using different methods of monitoring. To test the generality of the method, pH measurements were also used to monitor the progress of the potassium carbonate transesterification reaction in the presence of added water, glycerol and gamma-valerolactone (GVL). The obtained results are as expected, with a limited amount of water increasing the transesterification rate; glycerol slowing the reaction slightly in accord with Le Chatellier’s principles, and GVL increasing the rate due to co-solvent effects. Atomic-level insights into the adsorption mechanism of methanol and water on the (001) surface Na2CO3 and K2CO3 catalysts is provided by first-principles DFT calculations, which explain the increase in transesterification reaction rate upon the addition of water. The experimental and Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 11 datasheets named after the Figure numbers in the published manuscript in the South African Journal of Chemistry. The experimental data is comprised of the conversion of sunflower oil to biodiesel using (Na2CO3 and K2CO3) as catalysts; effect of adding water to the pH the on catalysed reactions; pH time profile for catalysed reaction with different amounts of added glycerol. The DFT data is comprised of optimized structures for the bulk Na2CO3 and K2CO3 materials; surface structures; and lowest-energy adsorption structures of methanol and water. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by VESTA program, MS Office or WordPad.
DOI: 10.17035/d.2020.0111099343
title: Uncovering the origin of enhanced field emission properties of rGO–MnO2 heterostructures: a synergistic experimental and computational investigation - data

description: Herein, we report the synthesis of MnO2 nanorods and rGO/MnO2 nano-heterostructure using low-cost hydrothermal and modified Hummer’s methods, respectively. Detailed characterization and confirmation of the structural and morphological properties are done via X-Ray Diffraction (XRD), Field Emission Scanning Electron Microscope (FESEM) and Transmission Electron Microscopy (TEM). Compared to the isolated MnO2 nanorods, the rGO/MnO2 nano-heterostructure exhibits impressive field emission (FE) performance in the terms of the low turn-on field of 1.4 V/µm for an emission current density of 10 µA/cm2 and high current density of 600 µA/cm2 at relatively very low applied electric field of 3.1 V/µm. The isolated MnO2 nanorods display a high turn-on field of 7.1 for emission current density of 10 µA/cm2 and low current density 221 µA/cm2 at an applied field of 8.1 V/µm. Besides the superior FE characteristics of the rGO/MnO2 nano-heterostructure, the emission current remains quite stable over the continuous 2h period of measurement. The improvement of the FE characteristics of the rGO/MnO2 heterostructure can be ascribed to the nanometric features and the lower work function (6.01 and 6.12 eV for the rGO with 8% and 16% oxygen contents) compared to the isolated α-MnO2(100) surface (Φ =7.22 eV) as predicted from complementary first-principles electronic structure calculations based on density functional theory (DFT) methods. These results suggest that an appropriate coupling of rGO with MnO2 nanorods would have a synergistic effect of lowering the electronic work function, resulting in a beneficial tuning of the FE characteristics. The experimental and Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 6 datasheets named by their contents. The experimental data comprises of X-ray diffraction, Field Emission (FE), and XPS data of MnO2 and rGO/MnO2 heterostructure. Data for the DFT optimized structures for the bulk MnO2, rGO with 8 and 16 % oxygen contents, and the rGO/MnO2 heterostructures available in the CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The electrostatic potential data for the rGO with 8 and 16 % oxygen contents and the rGO/MnO2 heterostructures are provided. All data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2020.0111365980
title: Borane Catalyzed Stereoselective C–H insertion, Cyclopropanation, and Ring-Opening Reactions - data

description: Lewis acidic boranes have been shown to be an effective metal-free catalyst for highly selective reactions of donor-acceptor diazo compounds to a range of substrates. The reactions of α-aryl α-diazoesters with nitrogen heterocycles indole or pyrrole selectively generates C3 and C2 C–H insertion products respectively in good to excellent yields even when using unprotected indoles. Alternatively, benzofuran, indene, and alkene substrates give exclusively cyclopropanated products with α-aryl α-diazoesters, whereas the reactions with furans leads to ring-opening. Comprehensive theoretical calculations have been used to explain the differing reactivities and high selectivities of these reactions. Overall, this work demonstrates the selective metal-free catalytic reactions of α-​​​​​​​aryl α-diazoesters with (hetero)cycles and alkenes. This simple, mild reaction protocol represents an alternative to the commonly used precious metal systems and may provide future applications in the generation of biologically active compounds. The data includes experimental procedures, NMR and Xray data.
DOI: 10.17035/d.2020.0110094158
title: Room-temperature Quantum Emitter in Aluminum Nitride - data

description: A novel quantum light source is characterised within our work with laser scanning microscopy including; confocal scan maps, raman spectroscopy, photon counting time resolved, photon counting second order correlation, spectrally resolved, polarisation resolved, temperature resolved and excitation power dependent measurements. The data is available as a Microsoft Excel spreadsheet (.xlsx). Confocal scan maps are presented as a 2D matrix, where the first column and first row represent the X and Y axis respectively. Spectral measurements are presented in a two column format for photon energy (eV) and arbitrary intensity (a.u.). Second order correlation measurements (g^(2)) are presented in two columns as time (ns) and normalised g^(2). A histogram representing a statistical analysis of emitter energies (which represents the energy at which the spectrum for each emitter has reached half its maximum intensity on the higher energy side) is given in two columns, where the first column is the HM value (eV) for emitters with an obvious zero-phonon line (ZPL) and the second column is the HM (eV) for emitters without an obvious ZPL. Raman data is given in two colums with the wavenumber (cm^-1) against arbitrary intensity (a.u.). Time resolved photon counting data is also presented in two columns, where the first column is either time [s] or X/Y position [um] and the second column is photon counts (counts s^-1). Power dependent data is given in 4 columns, where the first column is the excitation power (uW) and the further three columns are the intensity (counts s^-1) of the emitter, the substrate background and the corrected (emitter minus substrate background) intensity. Polarisation data is presented in one sheet, in 4 coumns. The first and third column is the polarisation rotation for the excitation and collection (degree) respectively. The corresponding photon-counting intensity (a.u.) is given in column 2 and 4 for the excitation and collection respectively. Temperature dependent data is presented in three columns, with the temperature (k), the zero-phonon line energy (eV) and the full width half maximum of the ZPL (meV) in column one, two and three respectively.
DOI: 10.17035/d.2020.0104704770
title: Dielectric spectroscopy of hydrogen treated hexagonal boron nitride ceramics - data

description: This .xlsx dataset is for the dielectric spectroscopy study of hydrogen treated hexagonal boron nitride (h-BN). The samples used in this study are: PTFE, pristine h-BN, hydrogen annealed h-BN (Dry and Wet), vaccuum annealed h-BN (Dry and Wet) and hydrogen plasma treated h-BN. The techniques used are: parallel plate capacitor, broadband coaxial probe, microwave cavity perturbation, Raman spectroscopy and x-ray photoelectron spectroscopy.
DOI: 10.17035/d.2020.0106264948
title: Carbon Dioxide Removal questionnaire results

description: Results from six 2-day deliberative workshops on Carbon Dioxide Removal (CDR), BECCS, Direct Air Capture (DAC), and Enhanced Terrestrial Weathering (ERW), conducted in the UK and US in 2018-19. Quant data is from a short questionnaire distributed at the end of day 1 of the workshops (n=47). Participants were asked four questions to rate their perceptions of CDR, BECCS, DAC and ERW, on a 1 to 10 scale (1 = very negative, 10 = very positive). The dataset also gives details on participants' gender, as well as the deliberative group which they took part in and their location.
DOI: 10.17035/d.2020.0103412582
title: Quartz EBSD data used for piezometer calculations

description: Electron backscatter diffraction (EBSD) data were acquired from two thin sections of quartz veins which deformed in metapelite at greenschist facies conditions, and metabasalt at epidote-blueschist facies conditions. The dynamically recrystalised quartz grain size, quantified using the EBSD data, forms the basis of our estimates of the strength of oceanic crust during subduction at greenschist to epidote-blueschist facies conditions. The data were collected using a Zeiss Sigma HD Field Emission Gun Analytical Scanning Electron Microscope at the Electron Microbeam facility in the School of Earth and Ocean Sciences at Cardiff University. The dataset provided here includes two Channel 5 text files, one for each thin section. The data may be interpreted using the freely available MTEX software, available on GitHub (https://mtex-toolbox.github.io/). The file "inland_Makimine_quartz.ctf " contains the data for the greenschist facies stress estimate, while NMR_quartz_in_amphibolite.ctf contains the data for the epidote-blueschist facies stress estimate. In the textfiles the data are arranged in the following columns, from left to right: Mineral phase, X Position, Y Position, number of Kikuchi bands, 3 columns of Euler rotations, the mean angular distortion, band contrast, band slope.
DOI: 10.17035/d.2020.0103500878
title: Development of 3D printed networks in self-healing concrete - data

description: Data available are Load -CMOD results of different series of 3 point flexural test carried out on prismatic concrete specimens. The samples contain 3D printed mini-vascular networks, so-called TETs. The load was controlled using feedback from Crack Mouth Opening Displacement (CMOD) clip gauge. The CMOD rate was 0.001 mm/s. Data are available in .xls files with a 2 column format for Load (kN) and CMOD (mm). Each files have a text header with descriptive data.
DOI: 10.17035/d.2020.0103586142
title: Steady state wave-field response for aluminium structures of varying thickness - data

description: Meassurements taken on a Polytec Vibrometer capturing the steady state response of a multi frqueny or single frequency guided wave in two test specimens (Specimen 1 - 3mm thick aluminium plate with 3 circularly thickned areas. Specimen 2 - 8mm thick aluminium plate with thickness features varying from 0.5mm to 8mm)
DOI: 10.17035/d.2020.0102336163
title: The formation of methanol from glycerol bio-waste over doped ceria-based catalysts - data

description: A series of ceria-based solid-solution metal oxides were prepared by co-precipitation and evaluated as catalysts for glycerol cleavage, principally to methanol. The catalyst activity and selectivity to methanol were investigated with respect to the reducibility of the catalysts. Oxides comprising of Ce-Pr and Ce-Zr were prepared, calcined and compared to CeO2, Pr6O11 and ZrO2. The oxygen storage capacity of the catalysts was examined with analysis of Raman spectroscopic measurements and a temperature programmed reduction, oxidation and reduction cycle. The incorporation of Pr resulted in significant defects, as evidenced by Raman spectroscopy. The materials were evaluated as catalysts for the glycerol to methanol reaction and it was found that an increased defect density or reducibility was beneficial. The space time yield of methanol normalised to surface area over CeO2 was found to be 0.052 mmolMeOH m-2 h-1 and over CeZrO2 and CePrO2 this was to 0.029 and 0.076 mmolMeOH m-2 h-1 respectively. The inclusion of Pr reduced the surface area, however, the carbon mole selectivity to methanol and ethylene glycol remained relatively high, suggesting a shift in the reaction pathway compared to that over ceria. This article is part of a discussion meeting issue “Science to enable the circular economy”. The dataset contains the raw data used to generate the figures and tables.