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Abstract

Solid-liquid interfaces are at the core of many relevant technologies like fuel cells and electrolyzers, which are prominent solutions for energy storage and production of hydrogen as a future energy carrier. Even though these devices have become more efficient over the past decades, their widespread use is limited by their high cost, which originates to a large degree from expensive e.g. platinum-based catalysts. Identifying and characterizing the catalytic centers as well as their reactivity under realistic conditions is therefore of utmost importance to designing new catalysts for reactions at solid-liquid interfaces. Advances in computing power and atomistic modeling techniques allow today to predict the catalytic activity with semi-quantitative accuracy from atomistic simulation. Nonetheless, the computational cost for an exhaustive sampling of catalyst-electrolyte interfaces under realistic conditions is still prohibitively expensive, which necessitates the use of simplifications e.g. the omission of the electrolyte or the idealization of the catalyst.