Project title:
Non-equilibrium dynamics at the solid-liquid interface of oxygen reduction catalysts
Project descriptioin:
The solid-liquid interface has a significant impact on the performance of catalysts towards oxygen reduction reactions and would possibly shed some light on resolving the problem of pH-dependent activity of some catalysts. Considering the great cost to explicitly model the solvent by traditional density functional theory simulations, the project will use machine learning methods to accelerate the simulation without the cost of accuracy.
xinyang@dtu.dk