cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2020.0104938086
title: Biomass HDO Catalysts Innovation from Atomistic Activity Predictors - data

description: This dataset was produced un course of a density functional theory (DFT) study exploring the relationship between twelve transition metals (TMs) properties, as catalysts, and their affinity for hydrogen and oxygen, as key species in the valorisation of biomass. The Excel file (.xlsx) contains the hydrogen and oxygen adsorption energies (in eV), and different transition properties such as surface energy (in J m-2), work function, d-band width, centre (in Å)
DOI: 10.17035/d.2019.0082439850
title: Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide: data
DOI: 10.17035/d.2019.0086840493
title: Combined Density Functional Theory and Molecular Dynamics Study of Sm0.75A0.25Co1-xMnxO2.88 (A=Ca, Sr; x=0.125, 0.25) Cathode Material for Next Generation Solid Oxide Fuel Cell: data

description: Sm0.75A0.25MnxCo1-xO2.88 (A = Ca, or Sr, x=0.125, or 0.25) is investigated as a potential new cathode material to substitute the traditional lanthanum–strontium manganate for intermediate temperature SOFCs. Using a combination of density functional theory calculations and molecular dynamics simulations, the electronic structure, electronic and ionic conductivity were evaluated. The data described here are the ASCII files containing the Bader charges, magnetic moments, partial density of states, electronic conductivity at different temperatures, mean square displacement that forms the base of the oxygen diffusion coefficients, and oxygen migration activation energy. Calculations of the ionic conductivities from the oxygen diffusion coefficients are also included. Calculations were carried out using the Vienna Ab Initio Simulation Package (VASP), and DL_POLY 4 as outlined in the manuscript.
DOI: 10.17035/d.2019.0082332629
title: Rapid Microwave-Assisted Polyol Synthesis of TiO2-Supported Ruthenium Catalysts for Levulinic Acid Hydrogenation: data
DOI: 10.17035/d.2019.0069660004
title: Selected energy dark-field imaging using low energy electrons for optimal surface phase discrimination

description: We propose a general strategy for surface phase discrimination by dark-field imaging using low energy electrons, which maximizes contrast using diffraction spots, at selected optimal energies. The method can be automated to produce composite phase maps in real space and study the dynamics of complex phase transformations in real-time. To illustrate the capabilities of the technique, surface phases are mapped in the vicinity of liquid Ga droplets on the technologically important GaAs (001) surface.  The data is in .dat format, each file corresponds with a photogram of a movie taken with the Low Energy Electron Microscope.   3 types of data can be found:      Photograms from Low Energy Electron Diffraction profiles. In this cases the x/y plane corresponds to coordinates in the reciprocal space taken at given electron energies.     Photograms from real space movies taken with the Low Energy Electron Microscope at given electron energies. In this case the x/y plane corresponds to real space coordinates, where the total size of the image varies between 20 microns and 6 microns. Each file is labelled a,b,c,d depending on the diffracted beam we are selecting, being  a.diffracted beam from c(8x2), b. diffracted beam from 6x6 pattern, c. diffracted beam from 3x6 pattern, d. diffracted beam from 2x4 pattern.     IV curves: Data extracted from the total intensity of a particular diffracted beam of a certain pattern. The Y axis represents the total intensity, and the X-axis represents the energy.
DOI: 10.17035/d.2019.0074136089
title: Dual visible/NIR emission from organometallic iridium(III) complexes - data

description: Data supporting ligand emission spectrum, complex emission spectrum, and FC simulation. The data is provided as relative energy vs. normalised intensity (emission signal intensity for experimental data and predicted signal intensity for computational data). There are datasets clearly labelled for each.
DOI: 10.15468/dl.xdf8d2
title: Occurrence Download

description: A dataset containing 60 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Wallago leerii Bleeker, 1851"
 ]
}

 The dataset includes 60 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019539-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2018.0063863548
title: Catalysts for production of high value chemicals from bio-derived sustainable waste streams

description: Direct conversion of aqueous glycerol to methanol and a range of other organic products is measured over ceria and magnesia catalysts. The data details catalyst performance data and catalyst characterization using a variety of techniques (nitrogen adsorption, Thermal Gravimetric Aanalysis-Differential Thermal Analysis, Temperature Programmed Desorption, Temperature Programmed Reduction and Powder X-Ray Diffraction).
DOI: 10.17035/d.2019.0067888810
title: Investigating the influence of reaction conditions and the properties of ceria for the valorisation of glycerol - dataset

description: The dataset contains representative gas chromatography, X-ray diffraction, thermal analysis, Raman spectroscopy and nitrogen adsorption isotherms. These illustrate the textural properties of the ceria under investigation and the influence of changing syntheis conditions on the formation of reaction products from glycerol. The conclusions in the paper describe the ceria surface area and defect sites as having little influence on the reaction outcomes.
DOI: 10.17035/d.2018.0061874165
title: DFT+U Study of the electronic, magnetic and mechanical properties of Co, CoO, and Co3O4

description: Cobalt nanoparticles play an important role as a catalyst in the Fischer-Tropsch synthesis. During the reaction process, cobalt nanoparticles can become oxidised leading to the formation of two phases: CoO rock-salt and Co3O4 cubic spinel. It is therefore important to develop a fundamental description, at the atomic scale, of cobalt and its oxide phases which we have done here using density functional theory with the Dudarev approach to account for the on-site Coulomb interactions (DFT+U). We have explored different Ueff values, ranging from 0 to 5 eV, and found that Ueff = 3.0 eV describes most appropriately the mechanical properties, as well as the electronic and magnetic structures of Co, CoO, and Co3O4.  The data described here are:   1- Calculated lattice parameters (c/a) for Co and (a) for the cubic cells of CoO and Co3O4 for different U values.  2- The calculated bulk modulus for different U values for Co, CoO, and Co3O4.  3- The magnetic moment per Co atom and band gap as a function of the U parameter for Co, CoO, and Co3O4.  4- The percent error of the unit cell, bulk modulus, magnetic moment, and band gap, as a function of the U parameter for Co, CoO, and Co3O4  5- The Electronic density of states (DOS) of Co, CoO, and Co3O4  6- The elastic constants (in GPa) of the three materials Co, CoO and Co3O4
DOI: 10.17035/d.2018.0054956978
title: Simultaneous Removal of NOx and Soot Particulate from Diesel Exhaust by In-situ Catalytic Generation and Utilisation of N2O

description: Three different catalyst samples were tested for SCR (selective catalytic reduction) of NO using ammonia, both with and without carbon black, a mimic for soot, added. The data are presented as an excel file and comprise columns of the outlet concentrations of a number of gases (water, carbon dioxide, nitrogen oxides, ammonia) as analysed by FTIR at increasing reaction temperatures/times.
DOI: 10.17035/d.2018.0055070812
title: CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: a Density Functional Theory Study

description: To recycle CO2 into sustainable fuel and chemicals, co-electrolysis of CO2 and H2O can be achieved in solid oxide electrolysis cells, where the molecules are supplied to the Ni/YSZ electrode (YSZ = yttria-stabilized zirconia). We have investigated the interaction of a CO2 molecule with the clean YSZ(111) surface and with Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces, using spin polarized density functional theory (DFT) and long-range dispersion correction. In this work, we show that, although the electronic structure of the clusters depends on the cluster size, the interaction strength of CO2 with the interface is independent of the size of the supported nickel particle. Finally, we have considered the reverse water gas shift reaction and determined the hydrocarboxylic intermediate in the reaction mechanism over Ni5/YSZ(111).   The data described here are:  1- The calculated energies and geometries of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.  2- The calculated elongations and angles of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.  3- The IR spectra of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.  4- The Density of States of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.  5- The energy profile of the reverse water gas shift reaction
DOI: 10.17035/d.2018.0049493818
title: New insights for the valorisation of glycerol over MgO catalysts in the gas-phase - dataset

description: Glycerol, a waste product from bio-diesel production can be transformed over catalysts to methanol and other products without the need for gaseous hydrogen. Representative datasets compliment the published data contained in the table and figures. These include the chromatograms which show the components of the reaction mixture, thermal gravimetric analysis of used catalysts to show the release of carbon build up and X-ray diffraction patterns of the catalysts to show their structural identity. The chromatograms are generated from the reaction mixture which elutes from a modified silica capillary into a flame ionisation detector (for liquid samples) or a thermal conductivity detector (permanent gases). A voltage change is associated to the elution of a product and the peak area is then integrated against calibration curves for the product. The thermal gravimetric analysis data illustrates the fate of the sample as it is heated as a function of its mass. Here adsorbates can be removed at elevated temperatures and recorded as a mass loss which can be associated to the performance of the catalyst. The powder X-ray diffraction patterns are an indication of the crystallinity and structure of a metal oxide sample as in this case. The peak positions are related to the lattice and structural information can be generated to identify any permanent changes that take place during a reaction for example.
DOI: 10.17035/d.2018.0050609499
title: Stability and Mobility of Supported Nin (n = 1-10) Clusters on ZrO2(111) and YSZ(111) Surfaces: a Density Functional Theory Study

description: The performance of supported metal catalysts, such as nickel nanoparticles decorating yttria-stabilized zirconia (YSZ), depends on their microstructure and the metal-support interface. We have used spin polarized density functional theory (DFT) to evaluate the interaction of Nin (n=1-10) clusters with ZrO2(111) and YSZ(111) surfaces. The calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).   The data described here are:  1- the clustering energy, the cohesive energy, and the perpendicular interaction energy (of Nickel cluster on both ZrO2(111) and YSZ(111) surfaces) as a function of the Nickel cluster size.  2- the hoping rate of one Ni atom as a function of the of the temperature (on YSZ(111) surface).  3- the evolution of the coverage, as a function of time, of Nin clusters on top of YSZ(111).
DOI: 10.17035/d.2018.0046360243
title: CO2 interaction with the violarite FeNi2S4{001} and {111} surfaces

description: The spinel structured violarite (FeNi2S4) is a ternary transition metal sulfide with an intermediate composition within the solid solution formed between Ni3S4 and greigite (Fe3S4) as end members. FeNi2S4 has structural similarities to Fe3S4, which has attracted considerable interest as a potential catalyst for the CO2 adsorption, activation and conversion. This work involved studying the structure and stabilities of various non-polar terminations of the FeNi2S4{001} and {111} surfaces by means of density functional theory (DFT) calculations. We have also investigated the CO2 interaction with the most stable terminations of FeNi2S4{001} and {111} surfaces. The data described here are ASCII files containing the atomic charges and spin moments of all the naked surface terminations and CO2 interaction geometries. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2018.0049146792
title: Supported Metal Nanoparticles with Tailored Catalytic Properties through Sol immobilisation: Applications for the Hydrogenation of Nitrophenols

description: Colloidal Pd nanoparticles, prepared at different temperatures and supported on TiO2 support via sol immobilisation were studied for their performance in the catalytic hydrogenation of nitrophenols. The physicochemical properties of the catalysts were characterised in depth using a range of techniques, including UV-vis spectroscopy, TEM, IR and XAFS. The dataset contains TEM micrographs, as well as Origin and Athena (XAFS) files relating to the catalyst characterisation. The catalytic performance data for the aforementioned hydrogenation reaction, including conversion profiles and first order kinetics, is also documented.
DOI: 10.17035/d.2018.0045298414
title: Pioneering simulations in electrochemistry: the frontiers in first principles modelling

description: This DataSet contains information regarding the interaction of water molecules with metallic surfaces. In particular, we have reported the adsorption energy of a monolayer of water molecules on fcc metals: Au, Ag, Cu, Pt, Pd, Ni. The dataset contains also the work-function values for naked, polarisable salvation continuum model (PCM), single and double water layer together with the  PCM. It is compared with standard metal standard reduction potentials.
DOI: 10.17035/d.2018.0045386789
title: Supporting data information for "Continuous Production of Biorenewable, Polymer-Grade Lactone Monomers through Sn-β-Catalyzed Baeyer-Villiger Oxidation with hydrogen peroxide”

description: Data set contains kinetic information of 2-substituted and 4-substituted cyclohexanone (R-CyO) Baeyer Villiger oxidation (BVO) reactions using hydrogen peroxide as oxidant and 2%Sn-Beta as heterogeneous catalyst, in batch mode. Reaction conditions: 0.33M R-CyO in 1,4-dioxane (10 mL), H2O2/R-CyO=1.5:1, 1 mol% Sn at 100 C for a periof of 6 h.  Substrates tested are: Cyclohexanone (CyO), 2-Methylcylcohexanone (2-Me-CyO), 2-Ethylcyclohexanone (2-Eth-CyO), 2-Isopropylcyclohexanone (2-iPr-CyO), 2-tertbutylcyclohexanone (2-tBu-CyO), 4-Methylcylcohexanone (4-Me-CyO), 4-Ethylcyclohexanone (4-Eth-CyO), 4-Isopropylcyclohexanone (4-iPr-CyO) and 4-tertbutylcyclohexanone (4-tBu-CyO).  Columns describe: Conversion of R-Cyclohexanone (X, %), Yield of R-Caprolactone (Y, %), Selectivity of R-Caprolactone (S, %), Carbon Balance (C Bal, %) and Turnover frequency (TOF, h-1) at different times (min) for each substrate tested. It includes also a comparison of initial TOF (at 10 min of reaction, h-1) of 2-R-CyO and 4-R-CyO as function of R.  Data set contains also kinetic information of BVO reaction of Cyclohexanone and 4-iPr-CyO in continuous mode (plug flow reactor (PFR)) for a period of 60 h. Reaction conditions: Reactant feed of 0.33M cyclohexanone and 0.5M H2O2 in 1,4-dioxane with a contact time of 5.5 min under a pressure of 10 bar, at 100 C.  Columns describe: Conversion of R-Cyclohexanone (X, %), Selectivity of R-Caprolactone (S, %), Turnover (TON), Turnover frequency (TOF, h-1) and Space-time yield (STY, g prod kg-1 cat cm-3 h-1) as function of time (min).
DOI: 10.17035/d.2017.0040458448
title: Electricity distribution network data for a topological investigation

description: An investigation of the topological properties of the real-world electricity distribution networks was conducted using real network data that was collected from China, covering urban and sub-urban areas. The study was focused on the 10kV level of the distribution networks. The networks have been modelled as graphs with nodes representing substations, distribution transformers, switches, busbars and consumer locations of the network, and edges standing for the connections between the nodes through underground (UG) cables and overhead (OH) distribution line segments. Since, the collected real-world network data set includes the actual geographical location of the electrical components in a map, the information about nodes were extracted with x, y coordinates. Hence, the edges were represented using start and end x, y coordinates. Therefore, the extracted topological structure of each 10kV network sample is available in the data set as a connection matrix. Connection matrix has four columns; start_x coordinate, start_y coordinate, end_x coordinate and end_y coordinate. A row in a connection matrix corresponds to one edge in a specific network. Connection matrices were used to analyse the topological properties of the networks and also it was used to re-create the network layouts for visualizing purposes.
DOI: 10.17035/d.2017.0032309777
title: Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides

description: Gas sensing properties of the novel ZnO tetrapod (T) with Bi2O3 and Zn2SnO4 hybrid 3-D networks have been reported. The flame transport synthesis (FTS) technique was utilized for growth of the tetrapod-shaped ZnO structures. X-ray diffraction (XRD) studies were performed on a 3000 TT Seifert X-ray diffractometer unit. The micro-Raman spectrometer WITec system was used in this study. The pure and hybrid networked ZnO-T sensor structures were made using a technological flow and UV and gas sensing measurements were performed. Density Functional Theory (DFT) calculations were performed using plane-wave pseudo-potentials and the projector augmented wave method within the Vienna Ab-initio Simulation Package (VASP) to describe the interactions between ions and electrons. Exchange and correlation are treated within the generalized gradient approximation (GGA), using the Perdew−Burke−Ernzerhof (PBE) functional. There are four dataset files. The first, "CONTCAR_Bi_H2", consists of the simulated VASP output of most stable structure of H2 molecule on ZnO(001):Bi surface. The second, "CONTCAR_Bi_CO”, consists of the simulated VASP output of most stable structure of CO molecule on ZnO(001):Bi surface. The third, "CONTCAR_Sn_H2”, consists of the simulated VASP output of most stable structure of H2 molecule on ZnO(001):Sn surface. The fourth, "CONTCAR_Sn_CO”, consists of the simulated VASP output of most stable structure of CO molecule on ZnO(001):Sn surface.
DOI: 10.17035/d.2017.0032930121
title: Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface

description: The Ni/ZrO2 interface plays a key role in the performance of the solid oxide fuel cell (SOFC) and it is therefore important to describe this metal-oxide interface. The interaction of five Nin (n=1-5) clusters with the zirconia surface (ZrO2(111)) has been investigated here using spin polarized density functional theory. The calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).  The data described here are:  1- the clustering energy (of Nickel cluster on top of zirconia surface) as a function of the Nickel cluster size.  2- the hoping rate of one Ni atom as a function of the inverse of the temperature.
DOI: 10.17035/d.2017.0033515199
title: Multifunctional supported bimetallic catalysts for a cascade reaction with hydrogen auto transfer: synthesis of 4-phenylbutan-2-ones from 4-methoxybenzyl alcohols

description: We report the one-pot tandem synthesis of 4-(4-methoxyphenyl)butan-2-one directly from 4-methoxybenzyl alcohol and acetone using a multifunctional supported AuPd nanoalloy catalyst. This one-pot synthesis involves dehydrogenation, aldol condensation and hydrogenation of C=C. In this supported AuPd catalyst, the bimetallic sites catalyse the dehydrogenation and hydrogenation steps and, in combination with the support, catalyse the C–C coupling (aldol) process. This supported bimetallic catalyst is also effective in utilizing hydrogen from the dehydrogenation reaction for the hydrogenation of 4-(4-methoxyphenyl)but-3-en-2-one to 4-(4-methoxyphenyl)butane-2-one via a hydrogen auto transfer route. These multifunctional catalysts were characterised using transmission electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy. In this dataset, we provide the meta data for the data we report in the article.
DOI: 10.17035/d.2017.0031985755
title: Frequency support from modular multilevel converter based multi-terminal HVDC schemes

description: Multiterminal HVDC (MTDC) schemes are intended to transfer power from offshore wind farms to land and interconnect the grids of adjacent countries, through Voltage Source Converters (VSC). The modular multilevel converter (MMC) topology of VSCs is a more recent development which has low harmonics, reduced losses and occupies less space. Analyses  were caried out of the frequency support characteristics of MMC-based multiterminal HVDC schemes, using the energy transferred from the capacitance of the MMCs, wind turbine rotating mass and other AC systems.  A 3-terminal MMCHVDC system was utilised to study the influence of cell capacitance of the submodules and the proposed synthetic inertia constant of the MTDC system on the frequency support capability of the MMC capacitors. The time response and energy capability of the different energy sources of the MTDC system were compared. The data comprises: (influence of equivalent synthetic inertia constant and cell capacitance) active power in per-unit (pu) over time for cases where the synthetic inertia constant is 6.95s,  20.85s and 27.9s; active power in per-unit (pu) over time using a cell-capacitance of 2.5mF, 7.5mF and 10mF; DC voltage in pu over time for cell-capacitance values of 2.5mF, 7.5mF and 10mF; DC Voltage in pu over time for cases where the synthetic inertia constant is 6.95s,  20.85s and 27.9s;  (frequency support characteristics of different energy sources due to a sudden 1800 MW generation loss on the main AC grid) active power (pu) over time for the five different cases - no control, DC capacitor only, DC capacitor and wind farms, DC capacitor and other AC system, and coordinated control; DC voltage (pu) over time for the five different cases; frequency (Hz) over for the five different cases;  and additional power (pu) over time from equivalent capacitance of MMCs, wind turbine rotating mass and other AC system during the case of coordinated control.