Catalysis is essential in our current super-technological society. Most catalysts used in industry are porous, high-area solids with nanoparticles dispersed on the internal surfaces. The catalytic surfaces are heterogeneous in both composition and structure. Thus technological advances are often the result of trial-and-error discovery. Similarly, electrocatalysis has become crucial for applications such as efficient energy conversion in fuel cells. We aim to contribute to the development of the widely used Pt-based (electro)catalysis, with special emphasis on hydrogen fuel cells. Our goal is to theoretically design (electro)catalysts with optimized performance: activity, selectivity and durability, while further advancing key aspects of the current computational modeling of metal nanocatalysts.
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