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

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 achiev... Mehr ...