Understanding the formation and influence of polarization and electrical double layer (EDL) formation at solid-liquid electrochemical interfaces is critical to enabling more realistic simulations of functioning energy conversion and storage materials. Among the biggest challenges is to properly compute the interplay between applied voltage and solvent reorganization, the impact of which is typically ignored within the simplest approximations. In this talk, I will review our activities to improve descriptions of electrochemical interfaces within the Effective Screening Medium (ESM) approach, which offers a simple yet flexible methodology to capture the voltage-solvent interaction within an <i>ab initio</i> scheme. I will show how the ESM approach has been applied to understand EDL effects at model interfaces for energy storage and conversion, from supercapacitors to our recent work on electrocatalysts for CO<sub>2</sub> reduction. Our results demonstrate the complex synergy between interface polarization and electrolyte response, leading to behavior that qualitatively deviates from conventional models.

Exploring polarization and double-layer effects at electrochemical interfaces within the Effective Screening Medium method

2019 Spring National Meeting

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