Molecular modeling of organic redox‐active battery materials

Abstract Organic redox‐active battery materials are an emerging alternative to their inorganic counterparts currently used in the commercialized battery technologies. The main advantages of organic batteries are the potential for low‐cost manufacturing, tunability of electrochemical properties through molecular engineering, and their environmental sustainability. The search for organic electroactive materials that could be used for energy storage in mobile and stationary applications is an active area of research. Computer simulations are used extensively to improve the understanding of the fundamental processes in the existing materials and to accelerate the discovery of new materials with improved performance. We will focus on two main types of redox‐active organic battery materials, that is, solid‐state organic electrode materials and organic electrolytes for redox flow batteries. Because organic materials are made of molecular building blocks, the molecular modeling methodology is usually the most appropriate to investigate their properties at the electronic and atomistic scales. After introducing the fundamentals of computational organic electrochemistry, we will survey its most recent applications in organic battery research and outline some of the remaining challenges for the development and applications of atomic‐scale modeling techniques in the organic battery context. This article is categorized under: Structure and Mechanism > Computational Materials Science Software > Molecular Modeling Electronic Structure Theory > Density Functional Theory