Aluminum intercalation and transport in TiO2(B) from first principles
File(s)
Accepted version
Author(s)
Tang, Weiqiang
Xuan, Jin
Wang, Huizhi
Zhao, Shuangliang
Liu, Honglai
Type
Journal Article
Abstract
Aluminum-ion batteries have emerged as a potential alternative to lithium-ion batteries by offering advantages such as abundant aluminum resources, low costs and good safety. Exploring suitable electrode materials lies at the heart of the development of aluminum-ion batteries. Relying on first-principles density functional theory, this study predicts the thermodynamics of aluminum intercalation in TiO2(B) as a promising aluminum storage material. Three sites are identified to be the preferential locations for aluminum within the TiO2(B) structure, and the stable intercalation site is found to prefer 5-fold coordinated to oxygen atoms with a slightly off-center position. The supercell volume change associated with aluminum intercalation is < 10%, and the thermodynamically maximum achievable Al/Ti ratios are respectively 0.6562 and 0.75 without and with considering this volume change. The corresponding specific capacities without and with volume change are calculated to be 660.62 mA h g−1 and 755.05 mA h g−1, doubling the theoretical value of lithium storage in TiO2(B). As expected, aluminum has a very poor mobility in bulk TiO2(B) due to its exceptionally high surface charge density, which would be addressable through the use of nanosized and defective materials. Our calculations suggest that TiO2(B) can offer new opportunities for developing electrode materials for aluminum-ion batteries.
Date Issued
2019-08-01
Date Acceptance
2019-06-04
Citation
Journal of Energy Storage, 2019, 24
ISSN
2352-152X
Publisher
Elsevier
Journal / Book Title
Journal of Energy Storage
Volume
24
Copyright Statement
© 2019 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/.
Sponsor
Engineering and Physical Sciences Research Council
British Council
Grant Number
EP/S000933/1
201703780053
Publication Status
Published
Article Number
100800
Date Publish Online
2019-06-28