Silicon-based nanomaterials have received great attention as a possible replacement of conventional carbon-based anodes.  However, still fundamental aspects of lithiation processes and properties in Si-based nanomaterials remain largely ambiguous, despite their importance in overcoming many technical hurdles faced in practical use.  Using first principles-based atomistic modeling, we have explored lithiation mechanisms in various Si-based nanosystems including nanowires, composites, oxides, and alloys.  In this talk, we will present our recent progress in understanding the impacts of surfaces, interfaces and alloying elements on the properties and performance of Si-based anode materials for Li-ion batteries.  Our first principles study clearly demonstrates that the lithiation behavior of Si nanostructures and composites is considerably different from the case of bulk Si because of surface, interface, and/or alloying effects.  The improved understanding can contribute to the rational design of Si-based anode materials to maximize capacity retention and rate performance.

Understanding the lithiation behavior of silicon-based nanomaterials from first principles

248th National Meeting (2014)

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