Molecular-scale insights on electrochemical interfaces
Many functioning devices rely on materials interfaces and the passage of useful resources across them: information, mass, charge, spin, heat, etc. When devices work well, or when they fail, it is often the interface that is key. Electrochemical systems (such as batteries, electrolyzers, electrocatalysts) utilize electricity (charge) to drive chemical reactions that allow us to store energy or to convert abundant chemicals into useful products, and are a vital component of a renewable energy portfolio. Our work aims to understand and control electrochemical processes at the level of individual molecules. To do this, we make use of theory and simulation to reproduce or predict the atomic and electronic structure and dynamics of active interfaces. Guided by in situ characterization techniques, we re-examine the working hypotheses of functioning electrochemical systems and isolate bottlenecks in performance in terms of specific molecular species and their dynamics. This talk will provide an overview of how molecular modeling techniques can be applied to working interfaces to help advance solutions to pressing energy storage and conversion challenges.
David Prendergast is the Director of the Theory of Nanostructured Materials facility. He is also a Senior Staff Scientist. David received his Ph.D. in physics from University College Cork in Ireland in 2002 and joined the Foundry as a staff scientist in 2007. In his time at the Foundry, he has developed a remarkably broad multidisciplinary research program, involving x-ray science at the Advanced Light Source, and spanning chemical and materials sciences. David’s research combines first-principles electronic structure theory and molecular dynamics simulations to study energy relevant processes in complex materials systems at the nanoscale, especially at interfaces, often through direct simulation and interpretation of X-ray spectroscopy experiments