Quantitative Design of Cathode Materials for Ion Battery from a Reductionist Perspective

Abstract The quantitative design of functionalities for functional materials is highly attractive for materials research, which must be based on a thorough understanding of the behavior of fundamental particles. Reductionism advocates for the understanding of complex materials through dissection into the constituent parts, providing a robust framework for investigating functional materials. In an ion battery system, this review utilizes reductionism to deconstruct cathode materials into phase, atom, and even electron, building the intrinsic connections between the macroscopic properties and fundamental particles across four degrees of freedom. This aims to enable the quantitative design of cathode materials. Specifically, the microscopic origins of the macroscopic properties, that is, capacity, potential, rate, and cycling reversibility, based on lattice, charge, orbital, and spin degrees of freedom are elucidated. Additionally, current strategies are summarized and proposed future development directions for improving these properties. These insights contribute to achieving the goal of quantitative design of energy storage materials.