DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2


Morgan, B., 2018. DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2. University of Bath. https://doi.org/10.15125/BATH-00473.


Dataset abstract

This dataset contains inputs and outputs for a series of calculations considering the intercalation of Li, Na, Mg, Ca, and Al into F/OH-substituted anatase TiO2. These calculations were performed using VASP (Vienna Ab-initio Simulation Package).

Title: DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.15125/BATH-00473
URI: https://researchdata.bath.ac.uk/id/eprint/473
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