74 Works

Simulation data from 'The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study'

David J Willock, Nishtha Agarwal, Liam Thomas, Ali Nasrallah & Alhaji Mala
Au and Pd nanoparticles are known to be active catalysts for the transformation of hydrogen and oxygen directly to hydrogen peroxide. This study considered the role of water in this aqueous chemistry and presented a series of calculations to show that protonation of adsorbed oxygen by water is a likely reaction pathway for the observed chemistry. The role of hydrogen is then to reduce the oxidised Au/Pd particles to the metal state to allow a...

Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach - data

H J Yashwanath, Sachin R Rondiya, Nelson Y Dzade, S D Dhole, D M Phase & K Hareesh
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...

Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide: data

Claire E Mitchell, Umberto Terranova, Ihfaf Alshibane, David J Morgan, Thomas E Davies, Qian He, Justin S J Hargreaves, Meenakshisundaram Sankar & Nora H De Leeuw

ZnO/CuSCN Nano-Heterostructure as a Highly Efficient Field Emitter: a Combined Experimental and Theoretical Investigation - dataset

Prashant K Baviskar, Sachin R Rondiya, Girish P Patil, Babasaheb R Sankapal, Habib M Pathan, Padmakar G Chavan & Nelson Y Dzade
ZnO-based heterojunctions are also attractive for field emission (FE) applications, where electrons are extracted from the surface of a metal/semiconductor by an electrostatic field through quantum mechanical tunneling. In this study, we report a simple and yet very effective low-temperature method for fabricating the ZnO/CuSCN nano heterostructures for field emission applications. By decorating the porous ZnO nanosheets with CuSCN nanocoins, significant improvements in field emission characteristics were observed (ultra-low turn-on field of 0.7 V/µm for...

Interface chemistry between 4-aminothiophenol (4ATP) molecule and Zn3P2 surfaces - dataset

Nelson Y Dzade

Quartz EBSD data used for piezometer calculations

Christopher J Tulley, Ake Fagareng & Duncan Muir
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...

First-Principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium

Russell W Cross & Nelson Y Dzade
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...

CO₂ conversion into acetic acid (CH₃COOH) on the greigite Fe₃S₄{111} surface - data

David Santos-Carballal, Alberto Roldan & Nora H de Leeuw
The redcution of CO2 into acetic acid (CH3COOH) on the greigite Fe3S4{111} surface has been investigated using density functional theory (DFT) calculations. CH3COOH is an important commodity chemical widely used in a myriad of industrial processes, whose production still largely depends on homogeneous catalysts based on expensive rare metals. Fe3S4 is an iron sulfide phase ubiquitous in several types of environments, where it has been linked to the catalytic conversion of CO2 into the first...

Clinical recommendations to guide physical therapy practice for Huntington disease

Nora Fritz, Lori Quinn, Deb Kegelmeyer, Anne Kloos, Ashwini Rao & Monica Busse
Objective In the past decade, an increasing number of studies have examined the efficacy of physical therapy interventions in people with Huntington disease (HD). Methods We performed a mixed-methods systematic review using Joanna Briggs Institute (JBI) methodology and included experimental and observational study designs. The search resulted in 23 quantitative studies and 3 qualitative studies from which we extracted data using JBI standardized extraction tools. Results of this review suggested that physical therapy interventions may...

Bumblebee colony density on farmland is influenced by late-summer nectar supply and garden cover

Thomas Timberlake, Ian Vaughan, Mathilde Baude & Jane Memmott
1. Floral resources are important in limiting pollinator populations, but they are often highly variable across time and space and the effect of this variation on pollinator population dynamics is not well understood. The phenology (timing) of floral resources is thought to be important in structuring pollinator populations, but few studies have directly investigated this. 2. Our study quantifies the landscape composition, seasonal nectar and pollen supply, and Bombus terrestris colony density of 12 farms...

MEDI: Macronutrient Extraction and Determination from Invertebrates, a rapid, cheap and streamlined protocol

Jordan Cuff
Macronutrients, comprising carbohydrates, proteins and lipids, underpin many ecological processes, but their quantification in ecological studies is often inaccurate and laborious, requiring large investments of time and bulk samples, which make individual-level studies impossible. This study presents MEDI (Macronutrient Extraction and Determination from Invertebrates), a protocol for the direct, rapid and relatively low-cost determination of macronutrient content from single small macroinvertebrates. Macronutrients were extracted by a sequential process of soaking in 1:12 chloroform:methanol solution to...

Enhanced Activated Carbon with H2SO4-activation of African Maize Cobs biomass for Supercapacitor electrodes material application

Moses Kigozi, Ravi Kali, Abdulhakeem Bello, Balaji Padya, Godwin Kaulu-Uka, Gabriel N Kasozi, Pawan Kumar Jain, Azikiwe Peter Onwualu & Nelson Y Dzade
The African Maize Cobs (AMC) biomass was converted into activated carbon (AC) for electrode materials for supercapacitor application. The carbonization was carried out with concentrated sulphuric acid and the activation was done in three (3) batches using activation temperatures of 600, 700 and 800oC. The AC materials were characterized by Thermogravimetric analysis (TGA-DSC), N2-adsorption-desorption isotherms, Field Emission Scanning Electron Microscopy (FESEM), Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD), Boehm titration, X-ray Photoelectron Spectroscopy (XPS),...

To clean or not to clean: cleaning mutualism breakdown in a tidal environment

Katie Dunkley, Ashley Ward, Sarah Perkins & Jo Cable
The dynamics and prevalence of mutualistic interactions, which are responsible for the maintenance and structuring of all ecological communities, are vulnerable to changes in abiotic and biotic environmental conditions. Mutualistic outcomes can quickly shift from cooperation to conflict, but it unclear how resilient and stable mutualistic outcomes are to more variable conditions. Tidally controlled coral atoll lagoons that experience extreme diurnal environmental shifts thus provide a model from which to test plasticity in mutualistic behavior...

Carbon dioxide reduction on strontium titanate perovskites - data

Umberto Terranova & Nora H De Leeuw
The dataset was generated during a density functional theory study of the mechanism of reaction of CO2 to CO using strontium titanate (SrTiO3) perovskites. Technologies such as photocatalysis which mimic the natural process of photosynthesis to convert the CO2 molecule into useful hydrocarbons are extremely attractive. The detailed knowledge of the reaction mechanism is crucial to help improve the SrTiO3 conversion efficiency. Data consist of a sequential set of 12 VASP CONTCAR files containing the...

Development of 3D printed networks in self-healing concrete - data

Cristina De Nardi, Anthony D Jefferson & Diane R Gardner
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.

Carbon Dioxide Removal questionnaire results

Emily Cox & Elspeth Spence
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...

Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

Nelson Y Dzade
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,...

CW EPR Investigation of Red-Emitting CaS:Eu Phosphors: Rationalization of Local Electronic Structure - data

Jacob N Spencer & Damien M Murphy
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...

Twisting the arm: Structural Constraints in Bicyclic Expanded-Ring N-Heterocyclic Carbenes - data

Katharine R Sampford, Jamie L Carden, Edward B Kidner, Abigail Berry, Kingsley J Cavell, Benson M Kariuki & Paul D Newman
A series of diaryl, mono-aryl/alkyl and dialkyl mono- and bicyclic expanded-ring N-heterocyclic carbenes (ER-NHCs) have been prepared and their complexation to Au(I) investigated through the structural analysis of fifteen Au(NHC)X and/or [Au(NHC)2]X complexes. The substituted diaryl 7-NHCs are the most sterically encumbered with large buried volume (%VB) values of 40-50% with the less flexible six-membered analogues having %VB values at least 5% smaller. Although the bicyclic systems containing fused 6- and 7-membered rings (6,7-NHCs) are...

Enhanced Concrete Crack Closure with Hybrid Shape Memory Polymer Tendons - data

Brunella Balzano, Anthony D Jefferson, John Sweeney & Glen Thompson
Each file contains the results of the three-point bending test performed on the three Hybrid tendons configuration as reported in the paper. The three-point bending results are reported in terms of Force (kN) and Crack mouth Opening Displacemet or CMOD (mm). The files contain the plots Force-CMOD for each case study before and after the tendons activation as described in the paper. Also in each excel fiel a worksheet with the results of the numerical...

A specialised finite element for simulating self-healing quasi-brittle materials - data

Brubeck L Freeman, Pedro Bonilla-Villalba, Iulia C Mihai, Waled F Alnaas & Anthony D Jefferson
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...

The formation of methanol from glycerol bio-waste over doped ceria-based catalysts - data

Jay Devlia, Louise Smith, John Mark Douthwaite, Stuart H Taylor, David J Willock, Graham J Hitchings & Nicholas F Dummer
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...

Steady state wave-field response for aluminium structures of varying thickness - data

Frederick A F Purcell, Rhys Pullin, Mark Eaton & Matthew Pearson
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)

The Direct Synthesis of Hydrogen Peroxide from H2 and O2 Using Pd-Ni/TiO2 Catalysts - data

Richard J Lewis, David A Crole, Ricci Underhill, Greg Shaw, Jennifer K Edwards & Graham J Hutchings
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...

Electronic structure and interface energetics of CuBi2O4 photoelectrodes - data

Freddy E Oropeza, Nelson Y Dzade, Amalia Pons-Marti, Zhenni Yang, Kelvin H L Zhang, Nora H De Leeuw, Emiel J M Hensen & Jan P Hofmann
In this study, the electronic structure of CuBi2O4 has been studied by a combination of hard X-ray photoemission, resonant photoemission and X-ray absorption spectroscopies, and compared with density functional theory (DFT) calculations. The photoemission study indicates that there is a strong Bi 6s-O 2p hybrid electronic state at 2.3 eV below the Fermi level, whereas the valence band maximum (VBM) has a predominant Cu 3d – O 2p hybrid character. XAS at the O K-edge...

Registration Year

  • 2020

Resource Types

  • Dataset


  • Cardiff University
  • University of Leeds
  • Utrecht University
  • Swansea University
  • Biodiversity Research Institute
  • Universität Hamburg
  • Columbia University
  • Xiamen University
  • Waseda University
  • The Ohio State University