A global view of the phase transitions of SnO < inf> 2 in rechargeable batteries based on results of high throughput calculations
Document Type
Article
Publication Date
8-10-2015
Abstract
© 2015 The Royal Society of Chemistry. 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.
Publication Title
Journal of Materials Chemistry A
Recommended Citation
Cheng, Y.,
Nie, A.,
Gan, L.,
Zhang, Q.,
&
Schwingenschlögl, U.
(2015).
A global view of the phase transitions of SnO < inf> 2 in rechargeable batteries based on results of high throughput calculations.
Journal of Materials Chemistry A,
3(38), 19483-19489.
http://doi.org/10.1039/c5ta03521j
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8536