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Upcoming Seminar

Interfacial Solvation Structure Engineering for Electrocatalysis
Dr. Wanlu Li, UC San Diego

April 15, 2026
4:00pm-5:00pm in HSCI-105

Electrocatalytic performance is traditionally interpreted through active site energetics; however, increasing evidence suggests that the interfacial solvation microenvironment plays a decisive yet underexplored role in governing reactivity, selectivity, and
transport. In this talk, Wanlu Li will present a theoretical and computational framework aimed at understanding and engineering solvation structure at electrochemical interfaces.

We focus on how the organization and dynamics of interfacial sol vent molecules, including hydrogen-bond networks, ion distributions, and nanoscale heterogeneity, control key processes such as mass transport, intermediate stabilization, and proton-coupled electron transfer. To quantify these effects, we introduce cavity formation energy as a physically motivated descriptor that captures the thermodynamic cost of reorganizing the solvent environment, enabling a unified description of interfacial accessibility and transport.

Through multiscale simulations combining density functional theory, molecular dynamics, and continuum modeling, we demonstrate how electrolyte composition, surface structure, and wettability modulate the interfacial microenvironment and thereby influence catalytic performance in systems such as CO₂ reduction and water splitting.

To further capture dynamic evolution under operating conditions, we develop a machine learning–assisted kinetic Monte Carlo framework to model surface and interfacial processes across extended time and length scales. In addition, we will briefly introduce CatGo, an AI-agent–based computational platform that integrates machine-learning interatomic potentials with physics-informed modeling to accelerate the exploration of catalytic systems and interfacial phenomena.

Together, this work establishes interfacial solvation as a central and engineerable dimension in electrocatalysis, providing a pathway to bridge atomistic understanding with catalyst design.

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