D3SC: Theoretical Studies of Surface Reaction Dynamics

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Dr. Hua Guo of University of New Mexico is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to study elementary steps in chemistry at gas-metal interfaces, such as adsorption, desorption, scattering, trapping and diffusion, energy transfer, and reactions, using state-of-the-art computational models. Despite a large number of chemical processes, such as corrosion and heterogeneous catalysis, occurring at the interfaces between difference phases, our understanding of these reactive processes is still quite limited, due to complexity of the interaction and dynamics. The knowledge gained from such fundamental studies can help to design predictive models of interfacial phenomena, thus allowing more efficient use of energy and materials and the ultimate control of chemical reactions.Specifically, Dr. Guo plans to develop and apply novel theoretical and computational models to understand some key issues in surface dynamics, such as the relative efficacy of different energies in the impinging molecule, dependence of reactivity on surface sites, and role of metal electron-hole pairs. He focuses on the accurate determination of high-dimensional Born-Oppenheimer potential energy surfaces for the interaction of gas phase species with metal surfaces, as well as other properties such as friction tensors, using machine learning tools. These high-dimensional properties enable dynamical investigations of these surface processes with high efficiency and accuracy. He will pay particular attention to dissipative channels due to phonons and electron-hole pairs of the metal surfaces on how they affect energy flow and bond forming/breaking events. Building on strong collaborations with leading experimental groups around the world, his theoretical studies will help to advance a systematic and comprehensive understanding of surface reaction dynamics by establishing and testing key principles and theories for interfacial chemistry.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.