Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries"

689 26 11471 3 33546 document 11471 F_TiO2_mixed_cations.zip application/zip 65703a178a607d39ad53adb5987d9a9b MD5 470957372 2019-07-22 12:05:10 https://researchdata.bath.ac.uk/689/1/F_TiO2_mixed_cations.zip 689 1 1 application/zip other This dataset contains DFT data and analysis scripts used to generate results supporting the associated paper en public cc_by

F_TiO2_mixed_cations.zip

data 11473 3 33553 document 11473 README.md text/plain bb539f16d9e59fb2bddb7fc89306199c MD5 9180 2019-07-22 12:33:37 https://researchdata.bath.ac.uk/689/3/README.md 689 3 3 text/plain other Overview of this dataset en public cc_by

README.md

documentation archive 5745 disk0/00/00/06/89 2019-10-31 12:55:19 2024-07-15 10:59:12 2019-10-31 12:55:19 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries" dept_chem DFT, density functional theory, defects, lithium-magnesium dual ion The dataset contains inputs and outputs for a series of VASP calculations on Mg/Li-intercalated F-doped anatase TiO2, and scripts for processing this DFT data to produce the related manuscript figures. 2019-10-24 University of Bath public RightsHolder University of Bath Faraday Institution https://doi.org/10.13039/100017146 FIRG003 Faraday Institute Call - Multi-Scale Modelling Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials The computational methods and codes used to generate this dataset are described in the associated manuscript: "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries" https://researchportal.bath.ac.uk/en/publications/47847dfa-8002-4df6-8caa-e62c951a7d0d en 1 10.15125/BATH-00689 https://doi.org/10.1016/j.ensm.2019.10.019 pub