Dataset for the publication: Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

Dataset for the publication: Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

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' (https://doi.org/10.1002/cssc.202201821). A pre...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Fiesinger, Florian, Gaissmaier, Daniel, van den Borg, Matthias, Bessner, Julian, van Duin, Adri C. T., Jacob, Timo
Format: Dataset
Sprache:eng
Schlagworte:
Anode
Battery
MgO
Molecular Dynamics
Passivation
ReaxFF force field development
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Beschreibung
Zusammenfassung: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' (https://doi.org/10.1002/cssc.202201821). A preprint of the publication is further available under: https://doi.org/10.26434/chemrxiv-2022-3chph.
DOI:10.5281/zenodo.7074789