Exploring Design Opportunities of Bifunctional Catalysts Using Density Functional Theory and Microkinetic Modeling



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Several examples of catalysts that perform multiple site-specific functionalities under steady-state reaction conditions have been reported in the literature. The most common systems are bifunctional catalysts where each of the two distinct sites catalyzes different reaction steps independently. Using density functional theory and microkinetic modeling as the main computational tools, we want to explore bifunctional catalyst design strategies for reactions where multiple functionalities can improve the overall reaction rate. Our results indicate that there are theoretical limits for the achievable activity improvement and bifunctional catalysts do not necessarily outperform single-site catalysts. More specifically, for CO oxidation on bimetallic systems we found that the overall activity is not significantly altered when bifunctional catalysts are considered, but equally active bifunctional catalysts may be tailored from less active and cheaper components.



Bifunctional catalyst, Density functional theory, Microkinetic modeling, Sabatier principle, Descriptor-based analysis, Volcano plot