Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives

摘要

The development and optimization of high-performance anode materialsfor alkali metal ion batteries is crucial for the green energy evolution.Atomic scale computational modeling such as density functional theory andmolecular dynamics allows for efficient and adventurous materials designfrom the nanoscale, and have emerged as invaluable tools. Computationalmodeling cannot only provide fundamental insight, but also present input formultiscale models and experimental synthesis, often where quantities cannotreadily be obtained by other means. In this review, an overview of three mainanode classes; alloying, conversion, and intercalation-type anodes, is providedand how atomic scale modeling is used to understand and optimizethese materials for applications in lithium-, sodium-, and potassium-ionbatteries. In the last part of this review, a novel type of anode materials thatare largely predicted from density functional theory simulations is presented.These 2D materials are currently in their early stages of development and areonly expected to gain in importance in the years to come, both within the batteryfield and beyond, highlighting the ability of atomic scale materials design.