How are New Catalysts Discovered?

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In summary, chemists and chemical engineers use tools such as density functional theory, Phase Field modeling, and computational multiphysics to develop new catalysts with desired properties. These methods involve studying known catalysts and using computational tools to inform experiments, with the results of experiments then being used to refine the models. This allows for the exploration of different combinations of elements to find the most effective catalysts for specific applications.
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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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Dario56 said:
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,


Computational multiphysics is another approach.
Generally -

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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1. How are new catalysts discovered?

New catalysts are typically discovered through a combination of experimental and theoretical methods. Scientists may conduct experiments to test the effectiveness of different compounds or materials as catalysts, while also using computational models to predict potential catalysts based on their molecular structure and properties.

2. What are the key factors that make a catalyst effective?

The effectiveness of a catalyst depends on several factors, including its ability to lower the activation energy of a chemical reaction, its selectivity towards desired products, and its stability under reaction conditions. Additionally, the structure and composition of the catalyst can also play a crucial role in its effectiveness.

3. How do scientists determine the mechanism of a newly discovered catalyst?

Scientists use a variety of techniques, such as spectroscopy and microscopy, to study the behavior of a newly discovered catalyst. By analyzing the changes in reactants, intermediates, and products during a chemical reaction, scientists can determine the steps and intermediates involved in the catalytic process.

4. Can catalysts be improved or optimized through further research?

Yes, catalysts can be improved or optimized through further research. Scientists can use computational modeling and high-throughput screening techniques to identify new catalysts with desired properties. They can also modify existing catalysts by changing their composition or structure to enhance their effectiveness.

5. How do new catalysts contribute to advancements in various industries?

New catalysts play a crucial role in various industries, such as pharmaceuticals, chemicals, and energy production. They can improve the efficiency and selectivity of chemical reactions, leading to cost savings and reduced waste. Furthermore, new catalysts can enable the development of new products and processes that were previously not feasible, driving innovation and progress in different industries.

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