Oral Presentation Royal Australian Chemical Institute National Congress 2026

Grand Canonical Design of Electrified Interfaces for Energy and Environmental Applications (136695)

Yun Wang 1
  1. School of Environment and Science, Griffith University, Southport, QLD, Australia

Understanding electrified solid–liquid interfaces is critical to advancing electrochemical energy conversion, storage, and environmental remediation technologies. In this work, we employ constant‑potential grand‑canonical density functional theory (GC‑DFT) coupled with a hybrid implicit–explicit solvation scheme to probe the fundamental behavior of diverse electrified interfaces. We demonstrate the capability of this framework through applications to Pt(111)/water, graphene/water, and RuO₂(110)/water systems. By capturing the voltage‑dependent response of the electric double layer, our approach reconciles longstanding inconsistencies between conventional vacuum‑level DFT predictions and experimental measurements. This methodology provides a robust, predictive foundation for the rational design of next‑generation electrocatalysts, energy‑storage materials, and environmentally relevant electrochemical systems, enabling deeper insight into the complex physics that govern electrified interfaces.