(669f) Proton Transfer and Acidity at the IrO2-Water Interface from Deep Potential Molecular Dynamics Simulations
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Electrocatalysis & Photocatalysis VI: The Role of Microenvironments in Electrocatalysis
Wednesday, November 8, 2023 - 2:10pm to 2:30pm
In this presentation, I will discuss our approach on using a deep neural network potential, trained on accurate first-principles data to represent the potential energy surface of the rutile IrO2(110)-water interface. We use this to provide fundamental and hitherto unreported insights on the hydration structure, water dissociation fraction, and proton transfer mechanisms by performing long (nanosecond) timescale deep potential molecular dynamics (DPMD) simulations of the interface. Subsequently, we combine DPMD with enhanced sampling methods to perform an efficient exploration of the free-energy surface of the acid-base reactions and obtain quantitative estimates of the pKa of the different surface sites and the pHPZC, found to be in very good agreement with experiments.