Charge transport in Al2S3 and its relevance in secondary Al-S batteries

dataset

posted on 2021-08-02, 10:04 authored by Steen LysgaardSteen Lysgaard, Juan Maria García LastraJuan Maria García Lastra

This dataset supplements the publication "Charge transport in Al₂S₃ and its relevance in secondary Al-S batteries" by Steen Lysgaard and Juan María García Lastra. https://doi.org/10.1021/acs.jpcc.1c04484

The dataset consists of an ASE database and some trajectory files with structures.

With this and the scripts located at https://gitlab.com/asm-dtu/supporting-publication/charge-transport-in-al2s3-and-its-relevance-in-secondary-al-s-batteries it is possible to recreate the grahps in the paper.

Funding

Sulfur-Aluminium Battery with Advanced Polymeric Gel Electrolytes

European Commission

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Keywords

dft Batteries Aluminium sulfur batteries Al-S batteries polarons HSE Nudged Elastic Band density functional theory defects Computational Chemistry Computational Physics

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CC BY 4.0

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