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Data · dataset · 2018

DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

Listed in University of Bath Research Data Archive

This repository contains data analysis for a series of DFT calculations of metal intercalation into (F/OH)-substituted anatase TiO2.

Description

The repository consists of - A series of .yaml files, containing data extracted from VASP calculations. - Jupyter notebooks containing code for data analysis and figure plotting: - Comparison of the relative energies for groups of F_O or OH_O defects as a function of their positions relative to the V_Ti defect. - Calculation of intercalation energies for X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2.

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Where it is published

Catalogue records · 1

Topics

From keywords
Earth & Environmental Science
Inferred from text
Density functional theory 65%
Provenance · 1 source records, 5 field assertions
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University of Bath Research Data Archiveoai:researchdata.bath.ac.uk:4782 d agoJSON v1
FieldAssertionExtractorEvidence
concepts[field].local:field:earth-environmentalmapping · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0
concepts[method].local:method:dftenrichment · researchdata bath ac ukkeyword-concept-rules@1.0.0title+description (65%)
descriptionsource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0/metadata/dc/description
publication_datesource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0
titlesource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0/metadata/dc/title