Exascale Computational Catalysis

PI David Bross, Argonne National Laboratory

Chemical transformation technologies are present in virtually every sector, and their continued advancement requires a molecular-level understanding of underlying chemical processes. This project will facilitate and accelerate the quantitative description of crucial gas-phase and coupled heterogeneous catalyst/gas-phase chemical systems through the development of data-driven tools designed to revolutionize predictive catalysis and address DOE grand challenges.