07 April 2013

Argonne National Laboratory Presents Research on Surface and Interface Performance on Lithium Ion Batteries

Argonne National Laboratory presented its research on surface and interface interactions with lithium ion batteries. This research was presented at a meeting of the American Chemical Society as part of the 245th National Meeting & Exposition of the American Chemical Society. The abstract on the presentation follows:

First principles atomistic modeling of surface and interfacial effects in lithium ion battery materials

Maria K Y Chan, Argonne National Laboratory
Phone: 630-252-4811
Email: mchan@anl.gov

Surfaces and interfaces play an important role in the performance of lithium ion batteries, including such effects as surface orientation-dependent lithiation, surface chemistry-dependent lithiation capacity, and the formation of the solid-electrolyte interphase (SEI). Computational modeling, especially first principles atomistic approaches, provides significant insight into these surface and interfacial effects. A significant challenge in such modeling is the construction of atomistic models to accurate describe the complexity of the surfaces and interfaces.

In this talk, I will discuss using a variety of first principles approaches to tackle the challenge of building accurate atomistic models of surfaces and interfaces in lithium ion battery materials. I will describe how such approaches are used to study: orientation-dependence, and the lack thereof, of lithiation in silicon and germanium; the effects of surface chemistry on the lithiation of silicon; the deposition of lithium on gold; and the formation of SEI on silicon.

Argonne National Laboratory