Federal Project Grant Award Summary

The University of California, Riverside received a $456,986 Project Grant from the National Science Foundation (NSF) Directorate for Engineering (CFDA 47.041) awarded September 1, 2026, with completion targeted for August 31, 2029. The award funds research toward developing a grand-potential computational framework for multiscale modeling of thermocatalytic reactions. The project will integrate first-principles calculations with ab initio molecular dynamics simulations to overcome limitations in current static modeling approaches, enabling more accurate prediction of catalytic performance under realistic operating conditions. Deliverables include a rigorous description of reaction mechanisms that accounts for surface morphology, reaction conditions, and spectator adsorbates, with particular application to carbon monoxide conversion using copper-based catalysts.

The research combines computational modeling with laboratory validation and includes microkinetic simulations to correlate surface phase behavior with reaction kinetics. Beyond the technical contributions to catalysis science, the project supports educational outcomes by providing training opportunities for students pursuing careers in science and engineering. The research outcomes are designed to enable development of more efficient and selective catalysts, advancing cleaner and more sustainable technologies across chemical manufacturing, pharmaceutical production, and fuel processing sectors.