cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2021.0129745164
title: 3D Pointcloud of Loughborough Library

description: Pointclouds generated using Faro® Focus 3D X130 Laser scanner processed with Faro SCENE® with Structure-From-Motion photogrammetric pointclouds created using Leica® X1 24mm F2.8 lens (35mm full frame equivalent) 12.2Mp APS-C CMOS sensor in RAW processed using Agisoft Photoscan®. Final outputs combined using Cloud Compare® and Autodesk Recap®. Surveyed as an archetypal building for the AHRC funded Shelf-Life: Reimagining the Future of Carnegie Public Libraries project 2017-21 [AH/P002587/1].
DOI: 10.48597/6vym-rw4r
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/7h45-5knc
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/9mt3-27fs
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/akcg-za3d
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/fyw5-9jfm
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/na6t-efta
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/ng69-nxhm
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/rs5c-a24c
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/s8gt-mkjv
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/sxwm-p6y3
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/u2wb-bmwg
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/uuhe-6p53
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/vd8n-k3yj
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/5sxy-2u5k
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/5yj7-jujd
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/7phu-2qab
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/8jaj-kdhp
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/b83z-ph3y
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/drqp-r558
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/g2f3-eq3f
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/qq8t-ysbq
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/uef8-yjm3
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/xkmr-fmt8
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/awxv-a48y
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.48597/jbwu-xj48
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/aqh7-sm7x
title: Measurement of Heavy metals at Bredkälen

description: Measurement of Heavy metals at Bredkälen
DOI: 10.48597/mdaa-tb2c
title: Measurement of Heavy metals at Bredkälen

description: Measurement of Heavy metals at Bredkälen
DOI: 10.48597/svw2-n24u
title: Measurement of Heavy metals at Bredkälen

description: Measurement of Heavy metals at Bredkälen
DOI: 10.48597/qh7k-6m4w
title: Measurement of Heavy metals at Bredkälen

description: Measurement of Heavy metals at Bredkälen
DOI: 10.17035/d.2021.0129557921
title: Combination of Cu/ZnO methanol synthesis catalysts and ZSM-5 zeolites to produce oxygenates from CO2 and H2 - data

description: Cu/ZnO methanol catalysts were deposited over several ZSM-5 acid zeolites (Si/Al = 30, 50 and 80) to directly synthesise oxygenates (methanol and dimethyl ether) from a CO2/H2 feed. Catalysts were prepared by two different preparation methodologies: chemical vapour impregnation (CZZ-CVI) and oxalate gel precipitation (CZZ-OG). Chemical vapour impregnation led to Cu/ZnO being unevenly deposited on the zeolite surface, whilst oxalate gel precipitation led to the formation of Cu/ZnO agglomerates. For both sets of catalysts a higher concentration of mild and strong acid sites were produced, compared to the parent ZSM-5 zeolites, and CZZ-CVI had a higher concentration of acid sites compared to CZZ-OG. Nevertheless, CZZ-OG shows considerably higher oxygenate productivity, 1322 mmol Kgcat-1 h-1, compared to 192 mmol Kgcat-1 h-1 over CZZ-CVI (ZSM-5(50), 250 °C, 20 bar, CO2/H2=1/3, 30 ml min-1), which could be assigned to a combination of smaller particle size and enhanced methanol mass transfer within the zeolites. Increasing the concentration of Al on the zeolite led to a greater productivity of by-products, formed through the methanol/DME-to-hydrocarbons process (MTH/DMTH). Catalysts were characterised by XRD, TEM, N2 absorption and NH3-TPD.
DOI: 10.17035/d.2021.0129673935
title: Q factor and microwave surface resistance measurements for additive manufactured plates and waveguides, produced using different build orientations and laser powers - data

description: A series of metal (AlSi10Mg) additive manufactured plates are measured using a microwave resoant cavity at 6,4 GHz. The data consits of measurment frequency, Q factor and surface resistance for plates built at 0, 45 and 90 degrees relative to the build plate. In excel format.
DOI: 10.17035/d.2021.0129331305
title: Survey data for Exploring cross-national public support for the use of enhanced weathering as a land-based carbon dioxide removal strategy

description: Data includes survey responses from Australian, UK and US participants on climate change perceptions, attitudes to carbon dioxide removal, perceptions of enhanced weathering including risk/benefits, knowledge and awareness, affect, messing with nature and open-ended data on support for enhanced weathering.
DOI: 10.17035/d.2021.0129383674
title: Dehydrogenation and Dehydration of Formic Acid over Orthorhombic Molybdenum Carbide - Data

description: The dataset presented is associated with a computational investigation of how formic acid, a bio-mass model compound, interacts with the surface of molybdenum carbide, in order to gain insight for biomass conversion processes. We use density functional theory computational simulations to model energetic processes, and transition state theory coupled with microkinetic modelling to simulate reaction rates. The dataset herein contains: a) the absolute energy used to determine relative energy changes; b) the kinetic data used to determine reaction rates.
DOI: 10.17035/d.2021.0129122354
title: Effect of coverage on the magnetic properties of -COOH,-SH, and -NH2 ligand-protected cobalt nanoparticles - data

description: Functionalisation of nanoparticles is important for their use in biomedical applications, however, it can often lead to the ligand-mediated reduction of magnetic properties, and it is therefore important to distinguish between the ligands which improve desired performance, and those that reduce it. The functionalisation-induced changes in magnetisation depend on the functional group, surface arrangement, and coverage density of the chosen ligand, and have been predicted by density functional theory (DFT) calculations for -COOH,-SH, and -NH2 ligand-protected cobalt nanoparticles. Data is collected in one .xslx file with one Sheet per each of the bare cobalt nanoparticles of varying morphologies, acid-protected icosahedron cobalt nanoparticles, amine-protected icosahedron cobalt nanoparticles, thiol-protected icosahedron cobalt nanopartiles, and acid-protected hcp cobalt nanoparticles. Structural information is given in the form of a universal scaling factor followed by lattice vectors (in Angstrom), constituent elements, number of atoms, and atomic coordinates directly related to the sizes of cell vectors. Charges are listed for each atom as multiples of the elementary charge unit (|e|). Atom-decomposed magnetic moments in Bohr magnetons (μB) as obtained through the dft calculations were separated in spin and orbital moments for each of the s, p, and d electron shells of cobalt. Total magnetic moment in μB has also been provided. Finally, magnetic anisotropy was calculated as a difference between the energies of two distinct magnetisation directions through non-collinear spin-polarised dft calculations, and obtained energies in eV for each of the magnetisation axes are given for all of the studied systems. All untis have been listed alongside the name of the physical property. Data has been generated through density functional theory calculations as implemented in Vienna Ab Initio Simulation Package (VASP), and is hence given in the data set in the form as provided by the software's input and output files.
DOI: 10.17035/d.2021.0129240456
title: Leaky barrier fish behaviour and velocity measurement data

description: Fish movement of Atlantic salmon (salmo salar) in response to a porous and non-porous model leaky barrier was investigated under bankfull (100%) and near bankfull (80%) flow condition. Results are published in https://doi.org/10.1098/rsos.201843. Experimental data are available online as electronic supplementary material (https://doi.org/10.1098/rsos.201843) and under (http://doi.org/10.17035/d.2021.0129240456). The excel file consists of fish behaviour data and hydrodynamic measurement data. Fish behaviour results are present for both flow conditions and all treatments (control (no leaky barrier), porous and non-porous leaky barrier) and summarise time spent upstream, downstream and underneath the leaky barrier, number of upstream passes, fish length and information about human interaction applied during the test as well as further remarks. Using acoustic Doppler Velocimetry measurements, upstream and downstream time-averaged mean streamwise velocities were recorded at four measurement locations for the porous and non-porous leaky barrier and at one measurement location for the control case under bankfull and near bankfull discharge.
DOI: 10.17035/d.2021.0128838559
title: Enhanced Selective Oxidation of Benzyl Alcohol via in-situ H2O2 Production Over Supported Pd-based Catalysts - data

description: Catalytic testing data for the direct synthesis of H2O2, the subsequent degradation of H2O2 (presented as productivity units and/ or % as appropriate), and the oxidation of benzyl alcohol to benzaldehyde via in-situ H2O2 synthesis (presented as the conversion of benzyl alcohol and product selectivity, H2 conversion and selectivity data (%) is also provided) (as excel files). Data files related to catalyst characterisation including XPS (as VMS files ) and EPR (as PAR files) are also included. Testing data may be opened with Microsoft Excel or alternative graphing software, such as Origin (2019 version recommended). XPS data files may be opened with CasaXPS v2.3.24 or a newer version. EPR spectra may be opened with either Bruker WIN-EPR or the EasySpin toolbox in Mathworks MATLAB. Baseline correction may be performed in the Bruker WIN-EPR software, and spectral simulations are performed in EasySpin.
DOI: 10.17035/d.2021.0128995615
title: High stability and long cycle life of rechargeable sodium-ion battery using manganese oxide cathode: A combined density functional theory (DFT) and experimental study - data

description: Sodium-ion batteries (SIBs) can develop cost-effective and safe energy storage technology for substantial energy storage demands. In this work, we have developed manganese oxide (α-MnO2) nanorods for SIB applications. The crystal structure, which is crucial for high-performance energy storage, is examined systematically for the metal oxide cathode. The intercalation of sodium into the α-MnO2 matrix was studied using the theoretical density functional theory (DFT) studies. The DFT studies predict Na ions’ facile diffusion kinetics through the MnO2 lattice with an attractively low diffusion barrier (0.21 eV). When employed as a cathode material for SIBs, MnO2 showed a moderate capacity (109 mAh·g–1 at C/20 current rate) and superior life cyclability (58.6% after 800 cycles) in NaPF6/EC+DMC (5% FEC) electrolyte. It shows a much higher capacity of 181 mAh·g–1 (C/20 current rate) in NaClO4/PC (5% FEC) electrolyte, though it suffers fast capacity fading (11.5% after 800 cycles). Our findings show that high crystallinity and hierarchical nanorod morphology of the MnO2 are responsible for better cycling performance in conjunction with fast and sustained charge-discharge. The data underpinning the work is available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 6 datasheets named according to their Figure numbers as they appear in the manuscript. The experimental XRD, XPS, Electrochemical charge-discharge curves, galvanostatic charge-discharge (GCD) profiles are provided. The data for the optimized structures of the pristine and Na-intercalated α-MnO2 are available in CONTCAR format of the VASP simulation program and can be visualized using the VESTA software. The projected density of states (PDOS) data has two columns (Energy on the x-axis, and DOS on the y-axis).
DOI: 10.17035/d.2021.0128671491
title: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study - data

description: The bulk and surface properties of early transition metal silicon carbides as well as their activity towards the reduction of CO2 is examined in this first principles DFT study. Data for basal (0001) planes of Ti4C3Si, V4C3Si, Nb4C3Si & Zr4C3Si is stored in one .xlsx file. The first sheet gives formation energies for each silicon carbide as related to the parent monocarbide material. Sheet 2 gives the density of states for each material. Sheet 3 details the surface energies for each possible facet in the basal (0001) plane. Sheet 4 contains a breakdown of all energies associates with monolayer formation on the metal terminated (0001) facet. Sheets 5-7 give adsorption energies of : CO2, H2O and H, respectively. Sheet 8 contains the workfunction of each system studied. Data has been generated through the density functional theory as implemented in the VASP code, and therefore all information is in the form as provided by the software.
DOI: 10.17035/d.2021.0128750010
title: First-Principles Density Functional Theory Characterisation of the Adsorption Complexes of H3AsO3 on Cobalt Ferrite (Fe2CoO4) Surfaces - data

description: The mobility of arsenic in aqueous systems can be controlled by its adsorption onto the surfaces of iron oxide minerals such as cobalt ferrite (Fe2CoO4). In this work, the adsorption energies, ge-ometries, and vibrational properties of the most common form of As(III), arsenous acid (H3AsO3), onto the low-index (001), (110) and (111) surfaces of Fe2CoO4 has been investigated under dry and aqueous conditions using periodic density functional theory (DFT) calculations. The dry and hydroxylated surfaces of Fe2CoO4 steadily followed an order of increasing surface energy, and therefore decreasing stability, of (001) &lt; (111) &lt; (110). Consequently, the favourability of H3AsO3 adsorption increased in the same order, favouring the least stable (110) surface. However, by analysis of the equilibrium crystal morphologies, this surface is unlikely to occur naturally. The surfaces were demonstrated to be further stabilised by introducing H2O/OH species, which co-ordinate the surface cations, providing a closer match to the bulk coordination of the surface species. The adsorption complexes of H3AsO3 on the hydroxylated Fe2CoO4 surfaces with the inclusion of explicit solvation molecules are found to be generally more stable than on the dry surfaces, demonstrating the importance of hydrogen-bonded interactions. Inner-sphere complexes involving bonds between the surface cations and molecular O atoms were strongly favoured over outer-sphere complexes. On the dry surfaces, deprotonated bidentate binuclear configurations were most thermodynamically favoured, whereas monodentate mononuclear configurations were typically more prevalent on the hydroxylated surfaces. Vibrational frequencies were analysed to ascertain the stabilities of the different adsorption complexes and to assign the As–O and O–H stretching modes of the adsorbed arsenic species. Our results highlight the importance of cobalt as a potential adsorbent for arsenic-contaminated water treatment. Data underpinning the work are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 5 datasheets named according to their contents or Figure numbers as they appear in the manuscript. Data for all optimized structures are available in CONTCAR format of the VASP simulation program and can be visualized using the VESTA software. The DOS data has two columns (Energy on the x-axis, and DOS on the y-axis).
DOI: 10.17035/d.2021.0128072759
title: First-Principles Insights into the Electronic Structure, Optical and Band Alignment Properties of Earth-Abundant Cu2SrSnS4 Solar Absorber - data

description: Cu2SrSnS4 (CSTS) is a promising alternative candidate to Cu2ZnSnS4 (CZTS) for single- or multi-junction photovoltaics (PVs) owing to its efficient light-absorbing capability, earth-abundant, nontoxic constituents, and suitable defect properties. However, as a novel absorber material, several fundamental properties need to be characterized before further progress can be made in CSTS photovoltaics. In this letter, hybrid density functional theory (DFT) calculations have been used to comprehensively characterize for the first time, the electronic structure, band alignment, and optical properties of CSTS. It is demonstrated that CSTS possesses the ideal electronic structure (direct band gap of 1.98 eV and small photocarrier effective masses) and optical properties (high extinction coefficient and wide absorption) suitable for photovoltaic applications. Simulated X-ray photoelectron spectroscopy (XPS) valence band spectra using variable excitation energies show that Cu-3d electronic state dominates the valence band maximum of CSTS. Furthermore, the vacuum-aligned band diagram between CSTS and other common absorbers (CZTS, CIGS, CdTe) and the common n-type partner materials (CdS, ZnO) was constructed, which indicate staggered type-II band alignment at the CSTS/CdS and CSTS/ZnO interfaces. Based on these results, interface band offset engineering and alternative device architectures are suggested to improve charge carrier separation and power conversion efficiencies of CSTS. Data underpinning the work are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 13 datasheets named according to their contents. Data for optimized bulk structure and surfaces models are available in CONTCAR format of the VASP simulation program and can be visualized using the VESTA software. The simulated powder diffraction pattern, band structure along high-symmetry directions, projected electronic density of states (PDOS), optical properties data, and simulated valence band edge spectra of Cu2SrSnS4 at Al Kα1 (hν=1.486 keV), hν=4.068 keV and hν = 8.133 keV are provided.
DOI: 10.17035/d.2021.0126100515
title: Optical gain and absorption of 1.55 μm InAs quantum dash lasers on silicon substrate - data

description: This data set contains 4 folders which corespond to the data shown in those 4 figures in the paper. Folder 1 includes the net gain and modal absorption data measured at 20degC. The number in the file name indicates the injection current (mA). Each txt file has two columnes which are energy (eV) and gain or absorpion (/cm). Folder 2 includes 7 sub-folders which correspond to 7 differernt temperatures. Each temperature sub-folder contains several sub-folders, where each is the net gain data meassured under certain injection current (shown on the sub-folder name). Each txt file has two columnes which are energy (eV) and gain (/cm). Folder 3 includes one folder with the name "30C", this includes the net gain data measured at 30degC, it also contains several sub-folders which are net gain data measured at differernt injection current (shown on the sub-folder name). Each txt file has two columnes which are energy (eV) and gain (/cm). Folder 3 also includes a EasyPlot file in .epw format which can be opened and viewed by Windows Text programme. It shows the comparision results shown in Fig.3. This data has two columnes which are energy (eV) and gain (/cm). Folder 4 includes 7 sub-folders which correspond to 7 differernt temperatures. Each temperature sub-folder contains 7 sub-folders, where each is the modal absorption data meassured under certain bias condition (shown on the sub-folder name). Each txt file has two columnes which are energy (eV) and absorption (/cm).
DOI: 10.17035/d.2021.0126100872
title: Experimental and computational studies of sonochemical assisted anchoring of carbon quantum dots on reduced graphene oxide sheets towards the photocatalytic activity - data

description: Herein, the carbon quantum dots (CQDs) are anchored on reduced graphene oxide (rGO) sheets by the sonochemical-assisted method. The developed carbon quantum dots/ reduced graphene oxide (CQDs/rGO) catalyst shows the enhancement in the photocatalytic degradation of Methylene Blue and Methyl Orange under visible light compared to that of individual components such as CQDs and rGO, which is due to efficient separation of photogenerated charge carriers as studied by photoluminescence studies and increase in surface area as studied by Brunauer-Emmett-Teller method. The photocatalytic degradation is studied in detail by varying catalysts loading, dye concentration, and the rate constant is determined by first-order kinetics. Further, the enhancement in photocatalytic activity of CQDs/rGO catalyst is validated by first-principles Density Functional Theory (DFT) calculations which shows enrichment in the density of states thereby decreasing the work function. Data underpinning the work (experimental and theory) are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 22 datasheets named according to their contents or Figure numbers as they appear in the manuscript. Data for the optimized rGO, CQD, and rGO/CQD heterostructure are available in CONTCAR format of the VASP simulation program and can be visualized using the VESTA software.
DOI: 10.17035/d.2021.0126222709
title: Behaviour of S, SO and SO3 on Pt (001), (011) and (111) surfaces: A DFT Study - data

description: Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of S, SO and SO3 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, in the Hybrid Sulphur (HyS) cycle. However, during this cycle sulphur poisoning occurs and the process is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for S, SO and SO3 on these surfaces and the changes in Pt. The data described here are Excel (.xlsx) files containing the data for the coordinates, atomic charges and displacements for the pristine surfaces, as well as the S, SO and SO32 adsorbed surfaces and their surface coverages. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).