Exascale Computational Catalysis

PI David Bross, Argonne National Laboratory
Bross Aurora ESP

Data science techniques will be used in combination with quantum chemistry simulations to explore the otherwise intractable phase space resulting from gas phase molecules on catalyst surfaces to find relevant configurations and the lowest transition states between them. Image: Eric Hermes, Sandia National Laboratories

Project Description

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.

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