Invited Paper HC+SS-TuA7
Reaction Mechanisms and Nature of Active Sites on Alloy Catalysts: Combining First-principles, Microkinetic Modeling, and Reaction Kinetics Experiments

Tuesday, October 31, 2017, 4:20 pm, Room 25

Using a combination of first-principles calculations, microkinetic modeling, and reactivity experiments, we establish a rigorous framework for developing a fundamental mechanistic understanding of chemical reactions catalyzed by heterogeneous catalysts. First, and through an iterative process between these three components of our research, we demonstrate unique insights derived on the nature of the active site. Then, based on that understanding, and insights derived for the importance of atomic-scale structure sensitivity, we show how we can provide guidance to inorganic synthesis for preparing alloys, which are predicted to hold promise for improved activity and selectivity for the reactions of interest.