Project Grant 2542346

The University of Southern California received a $400,000 Project Grant from the National Science Foundation's Division of Chemical, Bioengineering, Environmental, and Transport Systems under the Engineering program (CFDA 47.041), awarded March 1, 2026, with completion by February 28, 2029. The project delivers computational modeling and simulation research focused on the dynamical evolution of automotive three-way catalysts (TWCs), which are essential for reducing air pollution by converting exhaust gases into less harmful compounds. The deliverables include development of machine-learned interatomic potentials and computational tools leveraging quantum chemistry, molecular dynamics, and machine learning to simulate catalyst behavior at experimentally relevant length and timescales—capabilities traditionally limited by computational costs when using high-fidelity quantum chemistry methods alone.

The research outputs will advance understanding of ceria-supported platinum and rhodium catalysts at low metal loadings, with specific focus on identifying conditions that prevent catalyst degradation and particle agglomeration during pretreatment and deactivation processes. These insights are intended to guide the design of more efficient and durable catalytic converters while reducing reliance on precious metals, with potential applications extending to corrosion prevention and crystal growth. The project is conducted in collaboration with experimental catalyst experts and will be performed at the University of Southern California's Los Angeles campus.