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Real-Time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-Ion Batteries

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Department of Chemistry, SUNY at Stony Brook, Stony Brook, New York 11794-3400, and LRCS, CNRS-UMR6007 Université de Picardie Jules Verne, 33 Rue Saint Leu 80039, Amiens, France
[email protected]
†SUNY at Stony Brook.
‡LRCS, CNRS-UMR6007 Université de Picardie Jules Verne.
Cite this: J. Am. Chem. Soc. 2009, 131, 26, 9239–9249
Publication Date (Web):March 19, 2009
https://doi.org/10.1021/ja8086278
Copyright © 2009 American Chemical Society
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    Abstract

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    Lithium-ion batteries (LIBs) containing silicon negative electrodes have been the subject of much recent investigation because of the extremely large gravimetric and volumetric capacity of silicon. The crystalline-to-amorphous phase transition that occurs on electrochemical Li insertion into crystalline Si, during the first discharge, hinders attempts to link structure in these systems with electrochemical performance. We apply a combination of static, in situ and magic angle sample spinning, ex situ 7Li nuclear magnetic resonance (NMR) studies to investigate the changes in local structure that occur in an actual working LIB. The first discharge occurs via the formation of isolated Si atoms and smaller Si−Si clusters embedded in a Li matrix; the latter are broken apart at the end of the discharge, forming isolated Si atoms. A spontaneous reaction of the lithium silicide with the electrolyte is directly observed in the in situ NMR experiments; this mechanism results in self-discharge and potential capacity loss. The rate of this self-discharge process is much slower when CMC (carboxymethylcellulose) is used as the binder.

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    In situ X-ray diffraction of the first discharge of crystalline silicon vs Li/Li+ and ex situ X-ray diffraction of selected battery samples at different states of discharge and following relaxation, discussion of shifts and peak assignments for the 7Li NMR of the thermodynamic phases, plots of intensities and peak shifts of deconvoluted peaks observed in in situ NMR experiments and a movie of the in situ NMR data synchronized with the electrochemical plot. This material is available free of charge via the Internet at http://pubs.acs.org.

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