cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2020.0102392045
title: Interaction of SO2 with the Platinum (001), (011) and (111) Surfaces: A DFT Study - data

description: &gt;Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of SO2 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, which surface reactivity towards SO2 is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for SO2 on these surfaces, the thermodynamic effect of SO2 on Pt and the changes in Pt. The data described here are Excel files containing the data for the atomic charges and displacements for the pristine surfaces, as well as the SO2 adsorbed surfaces. Benchmarking results with the pristine 6- and 8 layered surfaces and the adsorption of SO2 on these surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2020.0102983129
title: First-Principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium

description: Nickel phosphide (Ni2P) is a promising material for the electrocatalytic generation of hydrogen from water. Here, we present a chemical picture of the fundamental mechanism of Volmer–Tafel steps in hydrogen evolution reaction (HER) activity under alkaline conditions at the (0001) and (10-10) surfaces of Ni2P using dispersion-corrected density functional theory calculations. Two terminations of each surface (Ni3P2- and Ni3P-terminated (0001); and Ni2P- and NiP-terminated (10-10)), which have been shown to coexist in Ni2P samples depending on the experimental conditions, were studied. Water adsorption on the different terminations of the Ni2P (0001) and (10-10) surfaces is shown to be exothermic (binding energy in the range of 0.33−0.68 eV) and characterized by negligible charge transfer to/from the catalyst surface (0.01−0.04 e−). The activation energy barriers for the dissociation of water on each termination of the Ni2P (0001) and (10-10) surfaces are determined. The Gibbs free energy of hydrogen adsorption (ΔGH*) at different surface sites is also predicted. The density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 8 datasheets which gives information about the bulk-Ni2P structure; DOS of Ni2P; H2O molecular and dissociative adsorption structures adsorption (0001) and (10-10) surfaces; and the transition state structures for H2O dissociation. 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. The density of states (DOS) data are in 2 columns: first column been the Energy (eV) and second column been the intensity of the DOS (arb. units). This DOS data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2020.0101974649
title: Survey data for US and UK on Public risk perceptions of carbon dioxide removal

description: Data includes survey responses from UK and US participants on climate change perceptions and attitudes to carbond dioxide removal strategies including awareness of CDR, specific risk and benefit perception.
DOI: 10.17035/d.2020.0102115178
title: Risk Score data for Cyberattacks

description: Our (measurement-based) study is based on malicious network traffic observed by the Palo Alto Networks' Wildfire system. The log files containing malicious traffic instances of 144 consecutive hours were preprocessed to extract information about threats, their categories, severity levels, occurrence time and the targeted software applications, which were then grouped on an hourly basis in terms of threat occurrence time. The collected malicious traffic data has more than 400,000 instances with 278 unique threats targeting 90 different software applications with 5 distinct severity levels (informational, low, medium, high and critical). We considered the two most frequently occurring threats during the considered time period, which formed 95.67% of the total observed threats. These threats were: i) MS-RDP Brute-Force Attempt (RDP) - which targets Microsoft's Remote Desktop Protocol to remotely access windows servers and desktops by trying several commonly used username and passwords, thus, following a brute-force method to gain unauthorized access to remote systems. MS-RDP is widely used in many Cloud-based deployments to provide remote desktop access to users, based on servers hosted within a data centre; ii) Android Package File (Android) - distributed using a drive-by download mechanism and targeting Android-based devices, performing the malware-based actions on the device and leaving them more vulnerable to further sophisticated attacks; Having identified the two most frequently occurring threats we have associated a time unit t with the Risk Score to calculate risk score at a given time instance. The time granularity for this study has been considered as an hour. We calculate Risk Score, associated with a particular threat, λ at time t represented as Riskλ(t) using the following equation: Riskλ(t)=∑n=1i(Prα(n)|λ(t)*sev)*Wsev The resultant dataset contains three columns, the date, hour and risk score for the threat.
DOI: 10.17035/d.2020.0099250231
title: First–principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

description: Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first–principles screened hybrid density functional theory analyses of the structural, elastic, electronic and optical properties of the two structure modiﬁcations of strontium zirconium sulfide (needle–like α–SrZrS3 and distorted β–SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both α– and β–SrZrS3 materials are direct band gaps absorbers, with calculated band gaps of 1.38, and 1.95 eV, respectively, in close agreement with estimates from diffuse–reflectance measurements. Strong light absorption in the visible region is predicted for the α– and β–SrZrS3, as reflected in their high optical absorbance (in the order of 105 cm−1), with the β–SrZrS3 phase showing stronger absorption than the α–SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in α– and β–SrZrS3 materials. Predicted small effective masses of holes and electrons at the valence, and conduction bands, respectively, point to high mobility (high conductivity) and low recombination rate of photo-generated charge carriers in α– and β–SrZrS3 materials, which are necessary for efficient photovoltaic conversion. Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 7 datasheets named according to their contents. Data for the optimized structures for the bulk alpha and beta SrZrS3 materials are available in CONTCAR format of the VASP simulation program. Volume vs Energy is provided for both phases; the band structure data (1st column is KPOINTS and the 2nd is Energy); the density of states (DOS) data are in 2 columns: first column been the Energy (eV) and the second column being the intensity of the DOS (arb. units). The optical absorbance, reflectivity, and refractive index data are also provided. All data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2020.0101908221
title: The Direct Synthesis of Hydrogen Peroxide from H2 and O2 Using Pd-Ni/TiO2 Catalysts - data

description: The direct synthesis of hydrogen peroxide (H2O2) from molecular H2 and O2 over PdNi catalysts is evaluated. H2O2 concentration and degradation activity as a function of Pd content using a batch reactor H2O2 concentration and selectivity as function of reaction number using a batch reactor H2O2 concentration and selectivity as function of catalyst mass using a flow reactor H2O2 concentration and selectivity as function of total pressure using a flow reactor H2O2 concentration and selectivity as function of solvent flow rate using a flow reactor H2O2 concentration and selectivity as function of reaction time using a flow reactor
DOI: 10.17035/d.2020.0098900038
title: Enhanced Field Emission Properties of Au/SnSe Nano-heterostructure: A Combined Experimental and Theoretical Investigation - dataset

description: Tin selenide (SnSe), an inorganic layered metal chalcogenide material with direct and indirect bandgap of 0.9 eV and 1.3 eV, respectively, is a promising material for field emission applications. In the related publication, we present a simple and yet very effective method for synthesizing the SnSe NSs and Au/SnSe NHS with superior field emission performance. Surface modification of the SnSe NSs via Au nanoparticles decoration is demonstrated to significantly enhance the field emission characteristics of the resulting Au/SnSe NHS. Ultra-low turn-on field and reliable high emission current density was obtained through the Au/SnSe nanocomposite formation. Through first-principles Density Functional Theory (DFT) calculations, we have provided atomic-level insights into the structure of the Au/SnSe NHS and the corresponding work function tuning. 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 8 datasheets named by their contents. The experimental data comprises of X-ray diffraction patterns of SnSe NSs and Au/SnSe NHS, the field emission current versus applied field (J-E) characteristic, the Fowler-Nordheim (F-N) data, and the emission current versus time (I-t) data. Data for the DFT optimized structures for the bulk SnSe is 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 density of states (DOS) data are in 2 columns: the first column is the Energy (eV) and the second column is the intensity of the DOS (arb. units). The electrostatic potential data for the naked and Au-covered SnSe surface are provided. All data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2020.0099148076
title: A specialised finite element for simulating self-healing quasi-brittle materials - data

description: The formation of cracks in quasi-brittle materials such as concrete produces a degradation in mechanical performance in terms of both stiffness and strength. In addition to this, the presence of cracks leads to significant durability problems, such as reinforcement corrosion and calcium leaching. Self-healing systems are designed to mitigate these issues by introducing crack ‘healing’ mechanisms into the material that result in a recovery of both mechanical performance and durability properties. This dataset contains the results produced by a new finite element that employs a strong discontinuity approach to represent discrete cracks and introduces healing variables at the element level, that is coupled with damage-healing model. The dataset comprises 3 Excel files, which correspond to, i) a convergence test concerning a singly notched prismatic specimen loaded in tension, ii) a direct tension test on a self-healing concrete with embedded channels and iii) loading of an L-shaped specimen with two hypothetical embedded channels.
DOI: 10.17035/d.2020.0098315425
title: Thermoluminescence, Photoluminescence and Optically Stimulated Luminescence Characteristics of CaSO4:Eu Phosphor: An Experimental and Density Functional Theory (DFT) Investigation - dataset

description: In the present report, CaSO4:Eu in the nanocrystalline form have been synthesized by chemical method and studied its luminescence properties. The thermoluminescence (TL) and optically stimulated luminescence (OSL) response of the CaSO4:Eu nanophosphor have been investigated up to 100 Gy and theoretical fitting of the OSL decay curve is done. First-principles Density Functional Theory (DFT) calculations have also been performed to gain atomistic insights into the luminescence properties of the pure CaSO4 and CaSO4:Eu materials, by predicting the electronic band structures and partial density of states (PDOS). 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 13 datasheets named after the Figure numbers in the published manuscript in the Journal of Luminescence. The experimental data comprises, XRD data, thermoluminescence (TL) and optically stimulated luminescence (OSL) response data. Data for the optimized structures for the bulk CaSO4 and CaSO4:Eu in the hexagonal and orthorhombic phases are available in the CONTCAR format of the VASP simulation program (datasheet 11). The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The CONTCAR files for the lowest-energy configurations predicted on the (001), (101) and (110) surface of Zn3P2 are provided. The density of states (DOS) data are in 2 columns: the first column is the Energy (eV) and the second column is the intensity of the DOS (arb. units). All data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2020.0098139066
title: Research data from "The influence of oxygen vacancy and Ce3+ ion positions on the properties of small gold clusters supported on CeO2-X(111)"

description: This dataset was produced in course of a dispersion corrected density functional theory (DFT-D(U)) study investigating the effect of oxygen vacancies in CeO2 on small gold particles . The Excel file (.xlsx) contains the vacancy position, average cluster-surface distances (in Å), average gold-gold distances (in Å), charge of the metal clusters (in e), number of Ce3+ ions, and presence of Au-Ce bands.
DOI: 10.17035/d.2020.0097363828
title: Data from publication: Augmenting microbially induced carbonate precipitation of soil with the capability to self-heal

description: The data describes a demonstration of the potential for a simple and durable self-healing mechanism to be incorporated within the MICP process which allows a microbially-cemented mass of sand to automatically respond to and heal damage. The data is presented in a Microsoft Excel spreadsheet with 7 worksheets, each referring to one of the figures in the above publication, and comprising: Figure 4 - Microbial growth curves (optical density versus time) under conditions with/without sterilisation and with/without biomineralisation for two species of bacteria. Figure 5 - a) pH changes with time over multiple cycles of bacterial mineralisation. b) Microbial growth curves (optical density versus time) from microbially produced crystals stored for 3 and 6 months. Figure 7 - variation in pH and calcium concentration in solution during microbial cementation of sand over two stages (initial and healing after chemical damage). Figure 8 - mass loss on ignition for columns 1-3 (after initial healing), 4-6 (after chemical damage) and 7-9 (after re-healing) Figure 9 - variation in pH, calcium concentration in solution and hydraulic conductivity during microbial cementation of sand over two stages (initial and healing after physical damage). Figure 10 - stress versus strain after initial cementatio,n and after physical damage and subsequent healing. Figure 11 - mass loss on ignition for columns subjected to physical damage and microbial self-healing.
DOI: 10.5281/zenodo.13821741
title: TABLE 1 in A taxonomic review on the katydids of the genus Anthracites Redtenbacher, 1891 (Tettigoniidae: Conocephalinae: Agraeciini) from Mindanao, Philippines

description: TABLE 1. Measurements of Anthracites, in mm.
IDSexBLPLPWTLHFLHTLOLAnthracites alatus sp. nov.JS12♂27.910.26.97.420.521.2NAKS31♂29.79.36.67.518.319.3NAKS5♂26.4 28.0±1.7 (26.4–29.7)10.1 9.9±0.5 (9.3–10.2)6.4 6.7±0.3 (6.4–6.9)7.3 7.4±0.1 (7.3–7.5)20.0 19.6±1.2 (18.3–20.5)19.7 20.1±1.0 (19.3–21.2)NA NAAnthracites geniculatus11JAS287♂27.610.07.25.121.520.9NAkimaldo♂24.4 26±2.2 (24.4–27.6)9.6 9.8±0.3 (9.6–10.0)7.2 7.2±0.0 (7.2–7.2)4.0 4.5±0.8 (4.0–5.1)20.2 20.8±0.9 (20.2–21.5)20.4 20.6±0.3 (20.4–20.9)NA NAAnthracites pyramidalisJB8♂23.58.96.14.518.018.9NAKB9♂25.08.65.93.918.017.9NAKS31♂21.88.65.94.717.918.5NAMIN.23.64♂23.38.55.84.318.116.9NASB24♂26.49.26.14.118.518.3NASS3♂22.7 23.8±1.6 (21.8–26.4)8.7 8.7±0.3 (8.5–9.2)5.9 6.0±0.1 (5.8–6.1)3.9 4.2±0.3 (3.9–4.7)18.2 18.1±0.2 (17.9–18.5)17.8 18±0.7 (16.9–18.9)NA NAAnthracites sebu sp. nov.AI5.6♂24.29.76.36.917.017.1NALS57A♂23.0 23.6±0.8 (23–24.2)8.9 9.3±0.6 (8.9–9.7)6.1 6.2±0.2 (6.1–6.3)7.0 6.9±0.1 (6.9–7.0)16.5 16.7±0.4 (16.5–17.0)15.4 16.3±1.2 (15.4–17.1)NA NALS15♀27.29.56.74.518.717.515.2
description: Published as part of Sabang, Aira Mae M., Bahoy, Daphne Cayle M., Grumo, Kim C., Gono, Alfredo Iii A., Salvador, Jewel Anne G., Rivera, Rodrin R., Nuñeza, Olga Macas, Robillard, Tony & Tan, Ming Kai, 2024, A taxonomic review on the katydids of the genus Anthracites Redtenbacher, 1891 (Tettigoniidae: Conocephalinae: Agraeciini) from Mindanao, Philippines, pp. 335 in Zootaxa 5507 (2) on page 335, DOI: 10.11646/zootaxa.5507.2.5, http://zenodo.org/record/13757697
DOI: 10.17035/d.2019.0089432082
title: Interface Structure and Band Alignment of CZTS/CdS Heterojunction: An Experimental and First-principles DFT Investigation - data

description: Kesterite-copper-zinc-tin chalcogenides Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) have recently emerged as promising absorber materials for scalable production of low-cost and environmentally friendly thin-film photovoltaics (PV). Herein, we studied the interface structure and band offsets at the CZTS/CdS interface using a combination of experimental methods and ﬁrst-principles calculations. The synergistic experimental-computational approach offered an in-depth understanding structure-property relationship of the CZTS/CdS heterojunction interface (atomic-level knowledge about the fundamental structure and composition of interfaces). Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 7 datasheets namely Bulk-Cu2ZnSnS4 & CdS-structure; DOS-bulk-Cu2ZnSnS4-data; Band-bulk-Cu2ZnSnS4-data; DOS-bulk-CdS-data; Band-bulk-CdS-data; kers-CZTS-CdS-structure; planer-macroscopic-av-CZTS-CdS, which provides information on the structural, electronic, planer and macroscopic averages. Data for the optimized structures for the bulk Cu2ZnSnS4, CdS and the CZTS/CdS heterojunction systems 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. The density of states (DOS) data are in 2 columns: first column been the Energy (eV) and second column been the intensity of the DOS (arb. units). This DOS, Band and planer-macroscopic average data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2019.0089582693
title: Altering the conductivity of CuO through the formation of intrinsic defects - data

description: To explore the possibility of improving the photovoltaic properties of CuO, its intrinsic defect properties need to be studied. Datasets arising from density functional theory based calculations are provided in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 3 data sheets which correspond to the structural, defect formation energies, and electronic properties of CuO with native impurities introduced within. Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. The sheet labeled as "Structural_properties" contains lattice parameters, angles, and their respecitve difference compared to values of pristine cell parameters (in units of Angstroms). The following sheet with the label ''Defect_formation_energies'' containts a tabular representation of defect configurations, the Hubbard U as well as the exact exchange parameter (alpha) value used in the actual calculation, and the calculated defect formation energies (in units of eV). The sheet labelled 'Charged_defect_formation_energies' contains the formation energy (in eV) as a function of the Fermi level position (in eV) for all of the relevant defects identified. Data in the ''Electronic_properties'' sheet enlists calculated electronic densities of state (in units of states per eV) versus a selected energy window (in units of eV) for variosu defect configurations (separate columns).
DOI: 10.17035/d.2019.0088117956
title: Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

description: Zinc phosphide (Zn3P2) is a novel earth-abundant photovoltaic material with a direct bandgap of 1.5 eV. Herein, the incipient oxidation mechanism of the (001), (101), and (110) Zn3P2 surfaces in the presence of oxygen and water, which severely limits the fabrication of efficient Zn3P2-based photovoltaics has been investigated in detail by means of dispersion-corrected density functional theory (DFT-D3) calculations. The fundamental aspects of the oxygen and water adsorption, including the initial adsorption geometries, adsorption energies, structural parameters, and electronic properties are presented and discussed. A chemical picture and origin of the initial steps of Zn3P2 are proposed through Bader population analyses. Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 10 datasheets namely: Bulk-Zn3P2-strucure; DOS-bulk-Zn3P2-data; Adsorption-energies; Bader-charge-analyses; O2-ads-Zn3P2(001); O2-ads-Zn3P2(101); O2-ads-Zn3P2(110); H2O-ads-Zn3P2(001); H2O-ads-Zn3P2(101); and H2O-ads-Zn3P2(110), which provides information on the structural, binding energies, charge analyses, and optimized adsorption geometries of O2 and H2O molecules on the (001), (101), and (110) Zn3P2 surfaces. Data for the optimized structures for the bulk Zn3P2 and the surface+O2/H2O systems are available in CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed using VESTA, and P4VASP software. The density of states (DOS) data for the bulk-Zn3P2are in 2 columns: the first column been the Energy (eV) and the second column been the intensity of the DOS (arb. units). This DOS data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2019.0088368190
title: Self-healing properties of supplementary cementitious materials in cement mortars: sorptivity and pore structure - data

description: Type of data: water capillary measurements in excel files, collected in undamaged, damaged and healed samples. XRD patterns, grouped in excel files, as 2theta degree and intensity values. Mercury Intrusion Porosimtery data, grouped into excel files. Data include Mercury pressure and pore size distribution. Porosity and density measurements in excel files.