Computational Studies of Structure, Composition, and Electrochemical Behavior of Li-Ion Battery Components

Abstract

Considerable efforts have been invested in recent decades to further the improvement of lithium-ion battery components – electrodes, solutions, and separators. In this presentation we will focus on recent computational work in our group on cathodes, anodes, and electrolyte solutions. We will show how computations are an essential part of the analytical toolbox, allowing deeper understanding of physical phenomenon related to energy materials. First, we will discuss studies on layered Ni-rich cathode materials (i.e., Li[Ni-Co-Mn]O2, NCM, family) for lithium-ion batteries.1 Specifically, we will discuss lattice doping with a range of high-valent dopants in NCM materials, which is one of the most promising approaches to improve electrochemical properties, cycle life, and thermal behavior. Second, we will study cation and anion intercalation phenomenon in MXene materials.2, 3Third, we will show some recent simulations on high-entropy materials.