A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide. (11th December 2018)

• Record Type: Journal Article
• Authors: Koch, Daniel; Manzhos, Sergei
• Is Part Of: MRS advances. Volume 4:Number 14(2019)
• Page Start: 837
• Page End: 842
• Publication Date: 2018-12-11
• Subjects: electronic structure, -- energy storage, -- intercalation, -- oxide; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/adv.2018.631
• Languages: English
• ISSNs: 2059-8521

Abstract

ABSTRACT: Brookite titanium dioxide is investigated from first principles as possible insertion-type cathode material for Li, Na and Mg. Recently structural similarity of this phase and amorphous titanium dioxide was reported. Low-concentration insertion energies and the corresponding voltages, however, suggest poor electrochemical performance of brookite in comparison to e.g. layered titania phases such as B-TiO2 . We argue that this behavior could be explained by local electronic structure leading to higher voltages in amorphous compounds, since the lattice strains induced by intercalation in brookite are not sufficient to explain the poor binding energies with the investigated metals.