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).
Date made available29 Mar 2018
PublisherUniversity of Bath

Cite this

Morgan, B. (Creator)(29 Mar 2018). DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2. University of Bath. 10.15125/BATH-00473