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Insights into the Li Intercalation and SEI Formation on LiSi Nanoclusters [electronic resource].

Published
Washington, D.C. : United States. Office of the Assistant Secretary of Energy Efficiency and Renewable Energy, 2017.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages E3,457-E3,464 : digital, PDF file
Additional Creators
United States. Office of the Assistant Secretary of Energy Efficiency and Renewable Energy and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
We report a first-principles atomic level assessment of the lithiation and reactivity of pre-lithiated Si clusters. Density functional theory formation energy calculations reveal that the pre-lithiated Li16Si16 cluster exposed to two different Li fluxes can store Li between the concentrations of Li2.5Si and Li3.5Si. This increase in storage capacity is attributed to the start of an amorphization process in the cluster, and more importantly these results show that the intercalation reaction can be controlled by the flux of the Li-ions. However, in a real battery, the lithiation of the anode occurs simultaneously to the electrode-electrolyte reactions. Here we simulate the solid-electrolyte interphase (SEI) formation and simultaneous lithiation of a Li16Si16 cluster in contact with two different electrolyte solutions: one with pure ethylene carbonate (EC), and another with a 1 M solution of LiPF6 in EC. Our ab initio molecular dynamics simulations show that the solvent and salt are decomposed leading to the initial stages of the SEI layer formation and large part of the added Li becomes part of the SEI. Interestingly, the pure EC solution results in lower storage capacity and higher reactivity, whereas the presence of the salt causes the opposite effect: higher lithiation and reduced reactivity.
Report Numbers
E 1.99:1430637
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Note
Published through SciTech Connect.
01/01/2017.
Journal of the Electrochemical Society 164 11 ISSN 0013-4651 AM
Kie Hankins; Fernando A. Soto; Perla B. Balbuena.
Texas A&M Engineering Experiment Station, College Station, TX (United States)
Funding Information
EE0007766
View MARC record | catkey: 23765462