(Invited) Detailed Chemistry Modeling via Cantera: A Pathway to Understanding Battery Degradation Mechanisms

Abstract

In lithium-ion batteries (LIBs), the solid electrolyte interphase (SEI) is a passivation layer that grows at the anode-electrolyte interface. While this layer reduces battery performance, it is a necessary feature of most LIBs, because of electrolyte instability. However, engineering a better SEI is challenging, due to the difficulty in characterizing and modeling its chemical composition and microstructure. The SEI chemistry is incredibly complex, but to date there are essentially no general purpose modeling capabilities which facilitate this electrochemical complexity to support SEI optimization. Herein, we will use the SEI as a framework to discuss Cantera software as a means to model electrochemical complexity. Cantera is an open-source, object oriented software package which supports thermodynamic, chemical kinetic, and transport calculations in a generalize manner. We will discuss the use of Cantera as part of a computational-experimental framework to understand the SEI, and also its application to electrochemical systems, in general.