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

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    Type
    Article
    Authors
    Cheng, Yingchun cc
    Nie, Anmin cc
    Gan, Liyong
    Zhang, Qingyun
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015
    Permanent link to this record
    http://hdl.handle.net/10754/584219
    
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    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.
    Citation
    A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations 2015, 3 (38):19483 J. Mater. Chem. A
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    J. Mater. Chem. A
    DOI
    10.1039/C5TA03521J
    Additional Links
    http://xlink.rsc.org/?DOI=C5TA03521J
    ae974a485f413a2113503eed53cd6c53
    10.1039/C5TA03521J
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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