Illuminating paths to new materials and new analysis of existing characterization.

CABES’ Theory team is developing and applying specialized modeling and calculation approaches to provide cross-cutting support for the three materials synthesis and Methods teams.

Modeling hydroxide ion motion in novel AAEMs

Electrocatalysis under alkaline conditions has not been nearly as well studied as under acidic conditions.  This is especially true when considering conditions of the electrolyte of interest to CABES, such as polymer electrolytes with chemically tethered counter ions and low water activity.  Likewise, understanding the reaction dynamics at the catalyst surface, especially mechanistic steps which under acidic conditions, involve proton coupled electron transfer, are all but unstudied at high pH. 

The CABES Theory Thrust Team, working closely with the Membranes and Electrocatalysis thrust teams, will help analyze these questions, help gain traction in understanding the physics at play, and inform analytical studies of the Methods Thrust Team of systems under operando conditions.