17 papers
Scaling and Analytical Approximation of Porous Electrode Theory for Reaction-limited Batteries
Shakul Pathak, Martin Z. Bazant
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To…
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
Ethan Abraham, Martin Z. Bazant, Troy Van Voorhis
Although coupled ion-electron transfer (CIET) has emerged as a powerful framework to rationalize the kinetics of Faradaic reactions, its mechanism has lacked a fully microscopic, f…
Thermodynamic effects of solid electrolyte interphase formation from solvation and ionic association in water-in-salt electrolytes
Daniel M. Markiewitz, Michael McEldrew, Conor M. E. Phelan +6
Water-in-Salt-Electrolytes (WiSEs) are a promising class of next-generation electrolytes. Unlike classical dilute electrolytes or more conventional battery electrolytes, WiSEs are…
Effective quantum reorganization energy for electron transfer
Ethan Abraham, Junghyun Yoon, Troy Van Voorhis +1
The Marcus theory expression for the rate of non-adiabatic electron transfer is widely used across a range of physical conditions. Although Marcus theory defines the reorganization…
Smoothed Boundary Method Framework for Electrochemical Simulation of Li-ion Battery Cathode with Complex Microstructure: Model, Formulation and Parameterization
Hui-Chia Yu, Bernardo Orvananos, Scott Cronin +3
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte…
Crossover Dynamics of Non-Fickian Ionic Diffusion in Solids
Gangbin Yan, Pierfrancesco Ombrini, Zhichu Tang +14
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle…