How are New Catalysts Discovered?

  • #1
Dario56
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What methodology is used for developing new catalysts with desired properties?

To give some real world example, today chemists and chemical engineers try to find electrocatalysts needed for reduction of oxygen in hydrogen fuel cells and for oxidation of water in water electrolysis needed to make both more energy efficient.

When trying to do so, where do they start from?
 

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  • #3
Astronuc
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What methodology is used for developing new catalysts with desired properties?
Catalysis is well-established; it's been known for decades, and the nature of various catalysts are already known. However, physical chemists and chemical physicists now use tools like density functional theory (DFT) and Phase Field modeling (PFM).

For example, https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.14401
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02010
https://www.sciencedirect.com/science/article/pii/S1876610218306507
https://www.frontiersin.org/articles/10.3389/fctls.2021.658965/full

PFM - https://www.osti.gov/pages/servlets/purl/1343950
https://aip.scitation.org/doi/abs/10.1063/1.4908281

Computational multiphysics is another approach.
Generally - https://link.springer.com/article/10.1007/s10562-014-1431-1


Edit/update: I should add that there are only so many elements, and more so, a limited number of transitional metal elements that are practical, usually in the form of metal oxides, but one can also find metal or intermetallic combinations. So, we can try different combinations based on what we know and enhance the understanding with computational tools, which inform experiments, with experiments feeding back to modeling.
 
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