Issue 38, 2015

A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations

Abstract

Lithium, sodium and magnesium have attracted wide attention as potential ions for rechargeable batteries. The Materials Project database of high throughput first principles calculations is used to investigate the phase transitions of SnO2 during ion intercalation and extraction. Various intermediate phases are predicted to be formed during the first intercalation, whereas in later cycles other intermediate phases are encountered. The volume expansions after intercalation and extraction are analyzed. We show that different lithium and sodium oxide products found in recent experiments are due to different oxygen chemical potentials.

Graphical abstract: A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations

Article information

Article type
Paper
Submitted
13 May 2015
Accepted
10 Aug 2015
First published
28 Aug 2015
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. A, 2015,3, 19483-19489

A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations

Y. Cheng, A. Nie, L. Gan, Q. Zhang and U. Schwingenschlögl, J. Mater. Chem. A, 2015, 3, 19483 DOI: 10.1039/C5TA03521J

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