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8 results for “Magnesium batteries”
Dataset for the publication: First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries
<p>This dataset contains the input and output files from the calculation of the atomistic properties of metallic magnesium, such as bulk, surface, adsorption, and diffusion properties.</p> <p>The discussion of the results were published in the ChemSusChem article: 'First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries' (<a href="https://doi.org/10.1002/cssc.202200414">https://doi.org/10.1002/cssc.202200414</a>). A preprint of the publication is further available under: <a href="http://doi.org/10.26434/chemrxiv-2022-qz055">https://doi.org/10.26434/chemrxiv-2022-qz055</a>.</p> <p>All calculations were performed using the density function theory code Vienna <em>ab initio</em> simulation package (VASP).</p> <p>The dataset contains all raw data for the performed convergence studies and calculated bulk-, surface-, adsorption-, and diffusion properties. An overview of the folder structure of the Zip archive, more precisely in which folders the data for the respective figures or tables of the underlying publication (<a href="https://doi.org/10.1002/cssc.202200414">https://doi.org/10.1002/cssc.202200414</a>) are stored, is provided in the following table:</p> <table> <tbody> <tr> <td>Convergence_study</td> <td>Figure S1</td> </tr> <tr> <td>Bulk_properties</td> <td>Table S3</td> </tr> <tr> <td>Surface_properties</td> <td>Table 1, Table 2, Figure 1, Table S5</td> </tr> <tr> <td>Adsorption_properties</td> <td>Monomer: Table S6; Dimer: Table 4, Table 5, Table 6; Islands: Figure S5, Table S9</td> </tr> <tr> <td>Diffusion_properties</td> <td>Table 3, Table 7, Table 8, Table 9, Table 10, Table 11, Table 12, Figure 13, Figure 14, Table S7, Table S8, Table S10 Table S11, Figure S4, Figure S7, Figure S9</td> </tr> </tbody> </table> <p> </p>
Dataset for the publication: Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries
<p>This dataset contains all input and output files of the performed calculations, which results were published in the ChemSusChem article: 'Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries' (<a href="https://doi.org/10.1002/cssc.202201821">https://doi.org/10.1002/cssc.202201821</a>). A preprint of the publication is further available under: <a href="http://doi.org/10.26434/chemrxiv-2022-3chph">https://doi.org/10.26434/chemrxiv-2022-3chph</a>.</p>
Dataset for publication: "Magnesium and Aluminum in Contact with Liquid Battery Electrolytes: Ion Transport through Interphases and in the Bulk"
<div> </div> <div> <p>This is the experimental raw data set associated with the following publication: M. Löw, J. Grill, MM May, and J. Popovic-Neuber, Magnesium and Aluminium in Contact with Liquid Battery Electrolyte: Ion Transport through Interphases and in the Bulk, ACS Material Letters (2024). DOI:10.1021/acsmaterialslett.4c01589</p> <p>The data set is organized according to the publication's figures. </p> </div>
Data set: Modeling of Electron-Transfer Kinetics in Magnesium Electrolytes: Influence of the Solvent on the Battery Performance
<p>Dataset of the continuum simulations generated and used within the paper "<span>Modeling of Electron-Transfer Kinetics in Magnesium Electrolytes: Influence of the Solvent on the Battery Performance</span>", published in ChemSusChem (<span>2021</span><span>, </span><span>14 (21)</span><span>, 4820-4835, DOI: <span>10.1002/cssc.202101498</span></span>).</p> <p><span>The performance of rechargeable magnesium batteries is strongly dependent on the choice of electrolyte. The desolvation of multivalent cations usually goes along with high energy barriers, which can have a crucial impact on the plating reaction. This can lead to significantly higher overpotentials for magnesium deposition compared to magnesium dissolution. In this work we combine experimental measurements with DFT calculations and continuum modeling to analyze magnesium deposition in various solvents. Jointly, these methods provide a better understanding of the electrode reactions and especially the magnesium deposition mechanism. Thereby, a kinetic model for electrochemical reactions at metal electrodes is developed, which explicitly couples desolvation to electron transfer and, furthermore, qualitatively takes into account effects of the electrochemical double layer. The influence of different solvents on the battery performance is studied for<br>the state-of-the-art magnesium tetrakis(hexafluoroisopropyloxy)borate electrolyte salt. It becomes apparent that not necessarily a whole solvent molecule must be stripped from the</span> <span>solvated magnesium cation before the first reduction step can take place. For magnesium reduction it seems to be sufficient to have one coordination site available, so that the magnesium cation is able to get closer to the electrode surface. Thereby, the initial desolvation of the magnesium cation determines the deposition reaction for mono-, tri- and tetraglyme, whereas the influence of the desolvation on the plating reaction is minor for diglyme and<br>tetrahydrofuran. Overall, we can give a clear recommendation for diglyme to be applied as solvent in magnesium electrolytes</span>.<br><br></p>
Data set: Modeling of Ion Agglomeration in Magnesium Electrolytes and its Impacts on Battery Performance
<p>Dataset of the continuum simulations generated and used within the paper "Modeling of Ion Agglomeration in Magnesium Electrolytes and its Impacts on Battery Performance", published in ChemSusChem (<span>2020</span><span>, </span><span>13 (14)</span><span>, 3599-3604, </span>DOI: 10.1002/cssc.202001034).</p> <p><br>The choice of electrolyte has a crucial influence on the performance of rechargeable magnesium batteries. In multivalent electrolytes an agglomeration of ions to pairs or bigger clusters may affect the transport in the<br>electrolyte and the reaction at the electrodes. In this work the formation of clusters is included in a general model for magnesium batteries. In this model, the effect of cluster formation on transport, thermodynamics and kinetics is consistently taken into account. The model is used to analyze the effect of ion clustering in magnesium tetrakis(hexafluoroisopropyloxy)borate in dimethoxyethane as electrolyte. It becomes apparent that ion agglomeration is able to explain experimentally observed phenomena at high salt concentrations. </p>
Understanding the Ageing Processes of Electrolytes in Aqueous Magnesium Batteries Using Radiation Chemistry
<p>Data corresponding to the publication : </p> <p><span>10.1002/batt.202400209</span></p>
Data for the publication: Advancing Reversible Magnesium−Sulfur Batteries with a Self-Standing Gel Polymer Electrolyte
<p>This is a collection featuring the data generated and used within the paper: "Advancing Reversible Magnesium−Sulfur Batteries with a Self-Standing Gel Polymer Electrolyte"</p>
Dataset for: "Dipentamethylene Thiuram Tetrasulfide Based Cathodes for Rechargeable Magnesium Batteries"
<p>Dataset for computational contributions to paper with DOI: 10.1021/acsaem.0c01655</p> <p>data-structure: </p> <p>.<br> ├── bondstrengths<br> │ ├── 1<br> │ │ ├── left<br> │ │ │ └── output<br> │ │ │ ├── CONTCAR<br> │ │ │ ├── INCAR<br> │ │ │ ├── KPOINTS<br> │ │ │ ├── OUTCAR<br> │ │ │ └── POSCAR<br> │ │ └── right<br> │ │ └── output -> ../../7/right/output/<br> │ ├── 2<br> │ │ ├── left<br> │ │ │ └── output<br> │ │ │ ├── CONTCAR<br> │ │ │ ├── INCAR<br> │ │ │ ├── KPOINTS<br> │ │ │ ├── OUTCAR<br> │ │ │ └── POSCAR<br> │ │ └── right_quasi_newton<br> │ │ └── output<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ └── POSCAR<br> │ ├── 3<br> │ │ ├── left<br> │ │ │ └── output<br> │ │ │ ├── CONTCAR<br> │ │ │ ├── INCAR<br> │ │ │ ├── KPOINTS<br> │ │ │ ├── OUTCAR<br> │ │ │ └── POSCAR<br> │ │ └── right<br> │ │ └── output<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ └── POSCAR<br> │ ├── 4<br> │ │ ├── left<br> │ │ │ └── output<br> │ │ │ ├── CONTCAR<br> │ │ │ ├── INCAR<br> │ │ │ ├── KPOINTS<br> │ │ │ ├── OUTCAR<br> │ │ │ └── POSCAR<br> │ │ └── right<br> │ │ └── output<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ └── POSCAR<br> │ ├── 5<br> │ │ ├── left<br> │ │ │ └── output<br> │ │ │ ├── CONTCAR<br> │ │ │ ├── INCAR<br> │ │ │ ├── KPOINTS<br> │ │ │ ├── OUTCAR<br> │ │ │ └── POSCAR<br> │ │ └── right<br> │ │ └── output<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ └── POSCAR<br> │ ├── 6<br> │ │ ├── left<br> │ │ │ └── output<br> │ │ │ ├── CONTCAR<br> │ │ │ ├── INCAR<br> │ │ │ ├── KPOINTS<br> │ │ │ ├── OUTCAR<br> │ │ │ └── POSCAR<br> │ │ └── right<br> │ │ └── output<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ └── POSCAR<br> │ └── 7<br> │ ├── left<br> │ │ └── output<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ └── POSCAR<br> │ └── right<br> │ └── output<br> │ ├── CONTCAR<br> │ ├── INCAR<br> │ ├── KPOINTS<br> │ ├── OUTCAR<br> │ └── POSCAR<br> └── other<br> ├── MgPMDTC2<br> │ └── output<br> │ ├── CONTCAR<br> │ ├── INCAR<br> │ ├── KPOINTS<br> │ ├── OUTCAR<br> │ └── POSCAR<br> ├── Mg_atom<br> │ └── output<br> │ ├── CONTCAR<br> │ ├── INCAR<br> │ ├── KPOINTS<br> │ ├── OUTCAR<br> │ └── POSCAR<br> ├── PMTT<br> │ ├── output_HOMO_LUMO_isosurface<br> │ │ ├── CONTCAR<br> │ │ ├── INCAR<br> │ │ ├── KPOINTS<br> │ │ ├── OUTCAR<br> │ │ ├── PARCHG.0057.ALLK<br> │ │ ├── PARCHG.0058.ALLK<br> │ │ ├── POSCAR<br> │ │ └── PROCAR<br> │ └── output_geometric_relaxation<br> │ ├── CONTCAR<br> │ ├── INCAR<br> │ ├── KPOINTS<br> │ ├── OUTCAR<br> │ ├── POSCAR<br> │ └── PROCAR<br> └── S2<br> └── output<br> ├── CONTCAR<br> ├── INCAR<br> ├── KPOINTS<br> ├── OUTCAR<br> └── POSCAR</p> <p>46 directories, 94 files</p>
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