Quantum Mechanical Modeling of Flow Battery Materials

The chapter describes some of the most common applications of quantum-mechanical modeling of flow battery materials. The target readership are researchers who wish to better understand the theoretical background and limitations of the established modeling methodology and how atomic-scale simulations can help in the development of new flow battery materials. First, we introduce the fundamental concepts behind atomistic modeling at the quantum-mechanical level, focusing on the electronic structure calculations based on the density functional theory. Then, we outline how atomistic simulations can be used to calculate the basic electrochemical properties of materials, mostly focusing on the electrolytes as the electroactive flow battery components. In the last part, the recent applications of quantum-mechanical simulations to study vanadium and organic flow battery materials are briefly reviewed.