Organic electrode materials for lithium and post-lithium batteries: an ab initio perspective on design

Abstract

Organic active electrode materials for metal-ion batteries hold the promise of sustainability and scalability; they are also promising for post-lithium batteries. Given the practically inexhaustible space of possible organic electrode materials, ab initio modeling is critically important to understand the mechanism and to be able to design rationally more performant materials. This short review highlights several key results in ab initio modeling and design of materials for organic batteries, including uncovering novel mechanisms, elucidating the role of aggregate state and different types of crystals, and electronic structure–inspired design strategies. We also highlight methodological issues in ab initio modeling of organic battery materials.