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Kai S. Exner

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I am a physical electrochemist with a particular interest in the theoretical investigation of proton-coupled electron transfer steps relevant to energy conversion and storage. My group applies a variety of different computational techniques, ranging from electronic structure calculations in the density functional theory approximation to ab initio molecular dynamics simulations and data-driven approaches, to gain insights into charge transfer processes at electrified solid/ liquid interfaces. These methods are used to model to a variety of different electrode materials under applied bias, such as two-dimensional materials, transition-metal oxides, transition-metal sulfides, and single-atom catalysts.

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