Dr. Annabella Selloni

Princeton University

Friday, April 5, 2024
12:00 Noon
Room 120 – Meyerhoff Chemistry Building
Host: Dr. Joe Bennett

“Exploring Aqueous Oxide Interfaces Using Molecular Simulations”

Aqueous solution-oxide interfaces have a critical role in many environmental, biological, and energy-relevant photo-electrochemical processes. As the microscopic properties of these interfaces are still challenging to probe experimentally, many studies have relied on theoretical simulations to complement the experimental observations and obtain an atomistic understanding. While ab initio molecular dynamics simulations provide the best accuracy, they are also limited to small system sizes and time-scales due to their high computational cost. Machine learned potentials that reproduce the accuracy of first-principles methods while allowing the exploration of larger systems and timescales have recently emerged as a viable approach to overcome these limitations. In this talk, I will discuss recent applications of ab initio-based molecular simulations to understand the structure and chemistry of aqueous solution-oxide interfaces. Specific topics will include proton transfer processes on surfaces of relevance in photo-electrochemistry, such as TiO₂ and IrO₂, as well as the water and ion distribution at the interface between TiO₂ and electrolyte solutions of different pH’s.