Yue Qi - Electric double layer (EDL) in multicomponent electrolytes on electrochemical reactions
Recorded 17 September 2025. Yue Qi of Brown University presents "Incorporating the effect of the electric double layer (EDL) in multicomponent electrolytes on electrochemical reactions" at IPAM's Embracing Stochasticity in Electrochemical Modeling Workshop.Abstract: While most electric double layer (EDL) theories focus on the distribution of ionic species near a charged surface, charge-neutral molecules, particularly in multicomponent electrolyte systems, can also redistribute and influence the selectivity and efficiency of electrochemical reactions. This impacts solid electrolyte interphase (SEI) formation in Li-ion batteries, CO2 reduction, and competing reactions in electrochemical organic synthesis. A recent hierarchical modeling framework was developed to address two fundamental questions: (1) Which species accumulate at the negatively charged electrode surface in a complex multicomponent electrolyte? (2) At what voltage do these local EDL species undergo electrochemical reactions? The first question is answered using classical molecular dynamics (MD) to simulate EDL structures. Statistically representative local solvation clusters are then used as input for density functional theory (DFT) calculations to address the second question. New theories are needed for high-concentration electrolytes, localized high-concentration electrolytes, and electrolytes under alternating electric fields to transfer atomistic mechanisms to different time and length scales.
Learn more online at: https://www.ipam.ucla.edu/programs/workshops/workshop-i-embracing-stochasticity-in-electrochemical-modeling/?tab=overview Receive SMS online on sms24.me
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