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64 results for “cathode”
Dataset of "Thermal Stability of Valuable Metals in Lithium-Ion Battery Cathode Materials: Temperature Range 100-400 °C"
<p>Lithium is crucial in lithium-ion batteries (LIBs), serving as a main component of the electrolyte and cathode. Elements such as cobalt, nickel, and manganese are also vital for high performance, energy density, and stability. This study aimed to examine the behaviour of end- of-life cathode material (LiNi0.6Mn0.2Co0.2O2) and its valuable metals after exposure to temperatures between 100 and 400 °C, comparing it with untreated material. The lithium content cannot be reliably determined by conventional analytical methods, so inductively coupled plasma optical emission spectroscopy (ICP-OES) was chosen for this purpose. For ICP-OES measurements, samples were dissolved in different solvents for a specified time, and the concentrations of lithium, nickel, manganese, and cobalt were measured. From the measured values, their theoretical yields were calculated. Due to the annealing at given temperatures and subsequent dissolution, this step can be considered as the first stage of the pyrometallurgical- hydrometallurgical process used in battery recycling. The study was complemented by further analyses to monitor the effect of annealing temperatures on the properties of the material. Based on the results, it was found that the highest theoretical yield in this temperature range was for material annealed at 400 °C and dissolved in 20% nitric acid for 4 hours.</p>
Dataset of "Cobalt and nickel doped WSe2 as efficient electrocatalysts for water splitting and as cathodes in hydrogen evolution reaction PEM water electrolysis"
<p>Efficient electrocatalysts are crucial for water splitting and fuel cells. Using cheap alternatives that can improve reaction kinetics is essntial for advancing fuel cell technology. Although, tungsten diselinide (WSe2) is promising for electrocatalysis is not fully explored, especially in oxygen evolution and in applications such as polymer electrolyte membrane water electrolyzer.<br>In this work, we used a simple approach to dope WSe2 with cobalt and/or nickel atoms. The doped material was subsequently tested for hydrogen evolution reaction and oxygen evolution reaction. Accordingly, the two electrocatalysts are highly active and stable, affording low overpotentials comparable to those of noble metals. The effective introduction of heteroatoms causes the retention of coordination vacancies, furnishing active catalytic sites that enhanced electrocatalytic performance both in activity and charge transfer. Moreover, both doped materials show excellent performance and stability as cathode electrocatalysts in the polymer electrolyte membrane water electrolyzer with great promise for real-world applications.</p>
Data underlying the paper titled "Positron unveiling high mobility graphene stack interfaces in Li-ion cathodes"
<p>The folder includes data regarding 4 figures shown in this paper. </p> <p>FIG_1: Simulation structure of 6 layers of graphene bulk and slab (6C_Bulk.vasp, 6C_Slab.vasp), LiCoO2(LCO_336.vasp), ABA Graphite coating LiCoO2(G@LCO.vasp). </p> <p>FIG_2: Raw data of band structure of Graphite coating LCO (Band_G@LCO_EIGENVAL), Density of States (DOS_G@LCO_DOSCAR)</p> <p>FIG_3: Calculated plane-averaged charge density difference of SW-G@LCO perpendicular to (001) plane at the equilibrium distance. G@LCO_CHGCAR, LCO_CHGCAR, C_CHGCAR are the CHGCAR for Graphitte coating LCO, LCO, graphite, respectively. </p> <p>d24_diff.vasp is the charge difference</p> <p>d24_PACD.dat is the plane-averaged charge density difference. </p> <p>FIG_4: posden indicates the positron density, while posvtot means positron potential. Data are named by their structure. </p>
Raw data for the article "Effective perspiration is essential to uphold the stability of zero-gap MEA-based cathodes used in CO2 electrolysers"
<p>Raw data for the article "Effective perspiration is essential to uphold the stability of zero-gap MEA-based CO2 electrolysers", published in Journal of Materials Chemistry A 2023 11:5083–5094, doi: <a href="https://doi.org/10.1039/D2TA06965B">10.1039/D2TA06965B</a></p> <p>Folder names describe the type of data content.</p>
Dataset for: Predicting stable lithium iron oxysulphides for battery cathodes
<p>Cathode materials that have high specific energies and low manufacturing costs are vital for the scaling up of lithium-ion batteries (LIBs) as energy storage solutions. Fe-based intercalation cathodes are highly attractive because of the low-cost and the abundance of the raw materials. However, existing Fe-based materials, such as LiFePO<sub>4</sub> suffer from low capacity due to the large size of the polyanions. Turning to mixed anion systems can be a promising strategy to achieve higher specific capacity. Recently, anti-perovskite structured oxysulphide Li<sub>2</sub>FeSO has been synthesised and reported to be electrochemically active.<br> In this work, we perform an extensive computational search for iron-based oxysulphides using <em>ab initio</em> random structure searching (AIRSS). By performing an unbiased sampling of the Li-Fe-S-O chemical space, several new oxysulphide phases have been discovered which are predicted to be less than 50 meV/atom from the convex hull and potentially accessible for synthesis.<br> Among the predicted phases, two anti-Ruddlesden-Popper structured materials Li<sub>2</sub>Fe<sub>2</sub>S<sub>2</sub>O and Li<sub>4</sub>Fe<sub>3</sub>S<sub>3</sub>O<sub>2</sub><br> have been found to be attractive as they have high theoretical capacities with calculated average voltages 2.9 V and 2.5 V respectively. With band gaps as low as about 2.0 eV, they are expected to exhibit good electronic conductivities.<br> By performing nudged-elastic band calculations, we show that the Li-ion transport in these materials takes place by hopping between the nearest neighbouring sites with low activation barriers between 0.3 eV and 0.5 eV.<br> The richness of new materials yet to be synthesised in the Li-Fe-S-O phase field illustrate the great opportunity in these mixed anion systems for energy storage applications and beyond.</p> <p> </p> <p>The dataset includes the structure searching results and outputs of further property calculations. The analysis codes are also included as Jupyter Notebooks.</p> <p> </p> <p>Also hosted on <a href="https://github.com/SMTG-UCL/Li-Fe-S-O-oxysulphides">GitHub</a>.</p> <p>Preprint hosted on <a href="https://doi.org/10.33774/chemrxiv-2021-fbffd-v2">ChemRxiv</a>.</p>
Maximum temperature data from thermal safety assessment of type 21700 lithium-ion batteries with NMC, NCA and LFP cathodes by means of Accelerating Rate Calorimetry (ARC)
<p>Data of safety investigation and thermal abuse behavior of commercial type 21700 LIB cells is provided.</p> <p>It has been acquired with Accelerating Rate Calorimetry (ARC), using a Thermal Hazard Technology type ES ARC.</p> <p>Moreover, thermal abuse was done by means of the so-called Heat-Wait-Seek (HWS) test, at different states of charge (SOC) from 0 to 100.</p> <p>Different cathode chemistries are compared (NMC, NCA and LFP), as well as for NCA chemistry, the high energy (HE) and high power (HP) cell design.</p> <p>For each cell, data includes the maximum temperature measured during thermal abuse at the surface on the center of the cell. Additionally, the mean value and standard deviation for each cell type and state of charge is provided.</p> <p>This data is supporting this article in the journal Batteries:</p> <p><a href="https://doi.org/10.3390/batteries9050237">https://doi.org/10.3390/batteries9050237</a></p> <p>Additional supporting material to this article are the exothermal data for thermal abuse, that are published here:</p> <p><a href="https://doi.org/10.5281/zenodo.7707929">https://doi.org/10.5281/zenodo.7707929</a></p> <p> </p>
Dataset for publication "Influence of precursor morphology and cathode processing on performance and cycle life of sodium-zinc chloride (Na-ZnCl2) battery cells"
<p>High-temperature sodium-metal battery; sodium-metal halide battery (ZEBRA); molten-salt battery; zinc battery for stationary energy storage; alkali metal anode.</p> <p>Datasets used in the above manuscript. </p>
LFP cathode database
<p>Database of synthesis variables in LFP cathodes used for "Data mining for analysing synthesis methods of lithium iron phosphate cathodes"</p>
Dataset for manuscript entitled "Insights into the LiMn2O4 Cathode Stability in Aqueous Electrolyte"
<p>Dataset for manuscript entitled <em>Insights into the LiMn2O4 Cathode Stability in Aqueous Electrolyte</em>. This dataset includes:</p> <p>-XRD of as-deposited films and bare substrate</p> <p>-TERS average spectra and maps of the as-deposited and cycled samples</p> <p>-Macro-Raman spectra of the as-deposited and cycled samples.</p> <p>-PALS data of the as-deposited and cycled films, as a function of depth and extracted for 2 keV</p> <p> </p> <p> </p>
Data for the publication: High performance of porous, hierarchically structured P2- Na0.6Al0.11 – xNi0.22 – yFex+yMn0.66O2 cathode materials
<p>Data sets: SEM-images, EIS, ex situ XRD, operando XRD, electrochemical cycling.</p> <p>Abstract: Sodium-ion-batteries (SIB) are a low-cost alternative to currently used lithium-ion batteries (LIB) but suffer from poor cycling stability. Spray drying provides porous, hierarchically structured particles of cathode active material (CAM) in large amounts, suitable for up-scaling. Changing the chemical composition of the Na0.6Al0.11–xNi0.22–yFex+yMn0.66O2 layered oxides under identical synthesis conditions leads to differences in particle morphology, conductivities, sodium vacancy ordering and phase transition, therefore influencing the electrochemical performance via several mechanisms. Here, a broad overview on these changes for samples with variable nickel and iron content is presented. With increasing iron content, the particle porosity is reduced and lower of initial capacity is received for most cycling windows. Substituting half of the original Ni amount with Fe still leads to high capacities and improved cycling stability. The influence of Al as electrochemical inactive element becomes visible in stabilised cycling stability as well.</p>
Generation of Ammonia in a Pulsed Hollow Cathode Discharge
<p>A hollow cathode discharge with a copper nickel cathode (Cu50Ni50) was operated in an Ar/H2/N2 gas mixture. Optical emission spectroscopy revealed the formation of NH radicals, which serve as precursors for NH3 formation. Ion mass spectrometry showed the formation of NH3+ and NH4+ ions indicating NH3 formation. Gas samples taken at the exhaust of the vacuum system were analyzed by Fourier transform infrared spectroscopy. Clear evidence for NH3 formation was obtained from these measurements</p>
In situ polyaniline coating of Prussian blue as cathode material for sodium-ion battery
<p>Prussian blue has great potential for using as a sodium cathode material owing to its high working potential and cube frame structure. Herein, this work reports a two-step method to synthesize Prussian blue with ascorbic acid (AA) as the ball-milling additive, which improves electrochemical rate performance of Prussian blue during the traditional co-precipitation method. The obtained Prussian blue sample exhibited a superior specific capability (113.3 mAh g<sup>-1</sup> even at 20 C, 1 C=170 mA g<sup>-1</sup>) and a specific capacity retention of 84.8% after 100 cycles at 1 C rate. In order to enhance the cycling performance of the Prussian blue, an in situ polyaniline (PANI) coating strategy was employed in which aniline was added into the electrolyte and polymerized under electrochemical conditions. The coated anode exhibited a high specific capacity retention of 62.7% after 500 cycles, which is significantly higher than that of the non-coated sample which only remains 40.1% after 500 cycles. This development has shown a great potential as a low-cost, high-performance and environmental-friendly technology for large-scale industrial application of PB.</p>
Dataset and Model for "Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials"
<p>Data and Model For "Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials"</p> <p>Paper DOI: 10.1039/D3TA02088F</p> <p>Raw data (VASP calculations) and production model for the associated paper.</p> <p>- `cluster_expansions` contains the final model used for the analysis in the<br> paper. The model can be loaded using the `icet` cluster expansion package<br> using </p> <p> ```<br> from icet import ClusterExpansion # requires the icet python package</p> <p> ce = ClusterExpansion.read("cluster_expansion.ce")<br> ```<br> <br> see the icet docs for how to manipulate this object: https://icet.materialsmodeling.org/</p> <p>- `raw_data` contains the data used to fit the model. The calculation data<br> contains the raw vasp calculations in tar.gz files, and each training<br> generation has an associated `.json` files. The files contain Pymatgen<br> ComputedStructureEntry objects. Probably the easiest way to load these <br> into a python script is </p> <p> ```<br> from monty serialization import loadfn # requires the monty package<br> <br> training_data = loadfn("calculation_data.json")<br> ```</p> <p>- element references contains VASP calculations (stored as above) for <br> the elemental reference calculations used to determine the formation<br> energies of the training structures</p>
In situ polyaniline coating of Prussian blue as cathode material for sodium-ion battery
Open the record for dataset details and reuse information.
π-Conjugated Metal Free Porphyrin as Organic Cathode for Aluminum Batteries
<p>A metal-free porphyrin (TDPP) with a diphenylamino-Phenyl group is proposed as an electrode for aluminum-based batteries. The electrochemical performance is explored thoroughly. The extended porphyrin conjugated structure by the diphenylamino-phenyl groups shows a reversible capacity of 83 mAh.g-1 at 1 A. g-1 after 200 cycles and good cycling stability.</p>
Dataset for publication "Decoding Niobium Carbide MXene Dual Functional Photoactive Cathode in Photoenhanced Hybrid Zinc-Ion Capacitor"
<p>This is a dataset for publication "Decoding Niobium Carbide MXene Dual-Functional Photoactive Cathode in Photoenhanced Hybrid Zinc-Ion Capacitor". It contains all relevant data from the aforementioned publication. The details about how to read these data is contained within the readme file.</p>
Long Cycle-Life Ca Batteries with Poly(anthraquinonylsulfide) Cathodes and Ca-Sn Alloy Anodes
<p>This is a collection featuring the data generated and used within the paper: "Long Cycle-Life Ca Batteries with Poly(anthraquinonylsulfide) Cathodes and Ca-Sn Alloy Anodes"</p>
Tailored nano-columnar La2NiO4 cathodes for improved electrode performance
<p>La<sub>2</sub>NiO<sub>4</sub> is a promising cathode material for intermediate and low temperature solid oxide cell applications, due to good electronic and ionic conductivity and high oxygen exchange activity with a low activation energy. Oxygen incorporation and transport in La<sub>2</sub>NiO<sub>4 </sub>(LNO) thin films is limited by surface reactions. Hence, tailoring the morphology is expected to lead to an overall improvement of electrode performance. We report on the growth of to nano-architectured La<sub>2</sub>NiO<sub>4</sub> thin film electrodes by PI-MOCVD, achieving vertically gapped columns with multi-fold active surface area, leading to faster oxygen exchange. This nano-rod structure is rooted in a dense bottom layer serving as good electronic and ionic conduction pathway. The microstructure is tuned by modification of the growth temperature and characterised by SEM, TEM and XRD. We studied the effect of surface activity by electrical conductivity relaxation measurements in fully dense and columnar-structured La<sub>2</sub>NiO<sub>4</sub> thin films of various thicknesses on single crystal substrates. Our results indicate that the increased surface area, in combination with the opening of different surface terminations, leads to a significant enhancment of the total exchange activity in columnar structured films.</p> <p> </p>
Supplementary data: Na2.4Al0.4Mn2.6O7 anionic redox cathode material for sodium ion batteries- a combined experimental and theoretical approach to elucidate its charge storage mechanism
<p>This data repository contains the output files of density-functional theory (DFT) calculations that were used for the paper "Na2.4Al0.4Mn2.6O7 anionic redox cathode material for sodium ion batteries- a combined experimental and theoretical approach to elucidate its charge storage mechanism". </p>
Dataset for publication "Tuning germanane bandgap via cyanoethyl functionalization for cutting-edge photoactive cathodes: photo-enhanced hybrid zinc-ion capacitor evaluation"
<p>This is a dataset for a paper "Tuning germanane bandgap via cyanoethyl functionalization for cutting-edge photoactive cathodes: photo-enhanced hybrid zinc-ion capacitor evaluation". All details about the data are included in the readme file.</p>
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