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A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide

Published online by Cambridge University Press:  11 December 2018

Daniel Koch  and
Sergei Manzhos
Daniel Koch*
Affiliation:
National University of Singapore, Department of Mechanical Engineering, 9 Engineering Drive 1, Singapore117575; email: e0021529@u.nus.edu
Sergei Manzhos
Affiliation:
National University of Singapore, Department of Mechanical Engineering, 9 Engineering Drive 1, Singapore117575; email: mpemanzh@nus.edu.sg
*
*(Email: koch.danielm@gmail.com)
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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.

Keywords

electronic structureenergy storageintercalationoxide
Type
Articles
Information
MRS Advances , Volume 4 , Issue 14: Energy-Transfer, Storage and Conversion , 2019 , pp. 837 - 842
Copyright
Copyright © Materials Research Society 2018 

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