First-principles electro-catalysis

Fuel cells and artificial photosynthesis are two promising electro-catalytic strategies to transform and store energy. Using an electro-catalytic set-up allows you to run reactions at low temperatures and pressures. The most common electrolyte (the liquid the electro-chemical cell is operating in) is water. Due to these features, electro-catalytic setups can be easily run on a small scale and in a distributed (local) way, for instance to store excess energy from intermittent renewable energy sources in chemical bonds.

However, to finally implement electro-catalytic technologies in a larger scale in energy and environment applications, the catalysts efficiencies have to be optimized. This is true for any of the very important reactions, such as water splitting, fuels synthesis and fertilizer synthesis. An important parameter which is implied when we talk about "efficient" catalysts, is the catalyst material cost. So, although precious metals work well for hydrogen evolution, we may want to find a cheaper material which can do the job equally efficient.

A huge effort was and is being made to develop efficient catalysts. But, as usual, a "trial and error" approach has clear disadvantages compare to a "rational" approach, which is based on the understanding of the fundamental working principles of the catalysts. First-principles can clearly contribute to understand the complex mechanistic aspects which happen at the electrolyte|electrode interface, where obtaining atomistic insights from experiments is very challenging. Though, first-principles electro-catalysis is still a growing and evolving field with many open challenges, such as the correct treatment of the potential at the electrode surface, and the atomic structure, or the ion concentration at the electrolyte|electrode interface.

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