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Published February 20, 2018 | Version v1.0
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DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

Authors/Creators

  • 1. Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.

Description

This repository contains analysis of DFT data that supports the findings reported in Ma et al. Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment, and code for plotting the relevant figures in this paper.

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bjmorgan/data_F-TiO2_intercalation_anions-v1.0.zip

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Related works

Is supplement to
10.15125/BATH-00473 (DOI)