There are many unsolved problems in the dynamic phenomena occurring at solid surfaces and solid-liquid interfaces. Particular emphasis should be placed on elucidating the structure of the metal-water interface, diffusion, and chemical reactions near the interface. In this laboratory we approach this problem through the intensive use of first principles and model calculations. In particular, these include high-precision density functional energy calculations and calculation of response functions such as sum frequency spectra, exhaustive sampling of structures and long-term simulations using machine learning potentials, consideration of quantum effects of hydrogen nuclei using path integral methods, and calculations of non-adiabatic electron transfer dynamics. Using these state-of-the-art methods, it has been shown, for example, how electrocatalytic reactions are significantly affected by water molecules present near the interface. The simulation will be combined with data science methods to lead to materials prediction and design.

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