Digital modeling-assisted mesoscale visualization lights up materials science from liquid- to solid-state batteries

Abstract

A typical battery electrode is composed of polydisperse particles and porous composite binder domains. The arrangement of these constituent phases into complex mesoscopic structures plays a significant impact on electrochemical reaction and mechanical response, ultimately limiting macroscale battery performance. Limited by the spatial and temporal resolution of current characterization techniques, bridging digital modeling-assisted electrochemical simulation techniques can fully reveal the complicated mesoscale mechanisms in electrodes. The exploitation of digital twin-driven electrode models, visualization of physical and electrochemical behavior has become a prospect with the development of computing technology. This review summarizes the previous and current research focused on the digital model-derived to investigate the performance and the design of electrodes at mesoscale. The typical cases of electrochemical visualization in liquid and solid-state battery electrodes driven by digital modeling are discussed, including statistical characteristics of particles, heterogeneous reactions, and structure design of electrodes, which provide valuable insights into the complicated reaction mechanisms of batteries.