Alkane Oxidation on Clean and Halogen-Substituted IrO₂(110) surfaces

PI: Jason F. Weaver, Department of Chemical Engineering, University of Florida

Co-PI: Aravind Asthagiri, Department of Chemical and Biomolecular Engineering, The Ohio State University

Late transition-metal oxide surfaces play a central role in the catalytic processing of alkanes for several energy and environmental applications. Discoveries from our group reveal that the IrO₂(110) surface is exceptionally active in promoting alkane C-H bond cleavage at low temperature (~100 K) and suggest possibilities for modifying these materials to produce catalysts that can directly and efficiently convert light alkanes to value-added products. This project involves parallel experimental and molecular modeling investigations of the properties and chemical reactivity of Ir oxide surfaces. Advances in understanding and controlling alkane activation are critical to improving the utilization of hydrocarbon resources. A major topic of the project is to characterize pathways for alkane oxidation on IrO₂ surfaces and determine how to manipulate these pathways via halogen modification of the surface to promote selective conversion of small alkanes to value-added products. The project utilizes state-of-the-art experimental methods of surface science in combination with quantum chemical calculations to characterize surface chemical reactions at the molecular level. The overall goals of our research project are to advance the fundamental understanding of alkane oxidation on halogen-modified IrO₂ surfaces, and develop knowledge needed to design oxide-catalysts that promote the partial oxidation of light alkanes to value-added products. The results of this project have potential to uncover fundamental principles that will help guiding the design of new catalysts to efficiently convert light alkanes to value-added products, an outcome that could have a transformative impact on the chemical industry and the sustainable utilization of hydrocarbon resources.