As simple as counting to ten: Introducing a novel approach to catalyst design.

The design of single-atom alloy catalysts for targeted chemical reactions can be guided by the “ten electron rule.” A team of researchers from four universities has discovered this straightforward rule, which allows scientists to quickly identify promising catalysts for their experiments. Instead of relying on computationally demanding simulations or trial and error experiments, scientists can now propose catalyst compositions by simply referring to the periodic table.Single-atom alloys are catalysts composed of two metals: a small number of reactive metal atoms, known as dopants, are dispersed within an inert metal such as copper, silver, or gold. Although these catalysts are highly effective at accelerating chemical reactions, traditional models fail to explain their mechanisms.

The collaborative team, consisting of researchers from the University of Cambridge, University College London, the University of Oxford, and the Humboldt-University of Berlin, has published their findings in Nature Chemistry. Through computer simulations, they have unraveled the fundamental principles governing the functionality of single-atom alloy catalysts.The “ten electron rule” establishes a simple correlation: chemicals bind most strongly to single-atom alloy catalysts when the dopant is surrounded by ten electrons. This means that scientists can now utilize the columns on the periodic table to identify catalysts with the desired properties for their reactions, streamlining the experimental design process.

Dr. Romain Réocreux, a postdoctoral researcher in Prof. Angelos Michaelides’ group, who led this study, asserts that when faced with a challenging chemical reaction, an optimal catalyst with specific properties is required. On one hand, a catalyst with strong binding capabilities may hinder and impede the reaction’s acceleration. On the other hand, a catalyst with weak binding capabilities may have no effect at all.

Now, by simply examining a column on the periodic table, we can easily identify the ideal catalyst. This approach is incredibly powerful as it simplifies the process and expedites the discovery of new catalysts for complex chemical reactions.Prof. Stamatakis, a Professor of Computational Inorganic Chemistry at the University of Oxford, who contributed to this research, explains that after a decade of intensive research on single-atom alloys, a sophisticated yet straightforward theoretical framework has been developed. This framework elucidates binding energy trends and allows us to make predictions about catalytic activity.

Utilizing this rule, the team proposed a promising catalyst for an electrochemical version of the Haber-Bosch process. This process is crucial for fertilizer synthesis and has been utilizing the same catalyst since its initial discovery in 1909.Dr. Julia Schumann, who initiated the project at the University of Cambridge and is currently affiliated with Humboldt-Universität of Berlin, elucidates that many catalysts employed in the chemical industry today were discovered through trial and error methods in the laboratory. However, with a deeper understanding of the properties of materials, we can suggest new catalysts that offer improved energy efficiency and reduced CO2 emissions for industrial processes.

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