A Reversible Phase Transition for Sodium Insertion in Anatase TiO2
نویسندگان
چکیده
منابع مشابه
Defect chemistry, surface structures, and lithium insertion in anatase TiO2.
Atomistic simulation techniques are used to investigate the defect properties of anatase TiO(2) and Li(x)TiO(2) both in the bulk and at the surfaces. Interatomic potential parameters are derived that reproduce the lattice constants of anatase, and the energies of bulk defects and surface structures are calculated. Reduction of anatase involving interstitial Ti is found to be the most favorable ...
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ژورنال
عنوان ژورنال: Chemistry of Materials
سال: 2017
ISSN: 0897-4756,1520-5002
DOI: 10.1021/acs.chemmater.7b00098