CAREER: Developing Multi-Scale Models for the Effective Design of Hydrothermally Stable Single-Site Catalysts for Low-Temperature CO Emissions Removal

Washington State University, Pullman WA

Investigators

Abstract

The project investigates the potential applicability of the emerging area of "single-site" catalysis to low-temperature automotive exhaust catalysis, thereby paving a path toward efficient and stable automotive catalysts comprised primarily of earth-abundant transition metals aided by low concentrations of atomically-dispersed noble metals such as platinum. The study will also yield improved computational methods for general predictions of single-site catalysis opportunities and limitations for a broad range of chemical processes based on supported catalysts. The research will be integrated both with experimental surface science and catalysis studies at Tufts and related educational and outreach programs targeting underrepresented groups (including American Indians) at the high school through graduate school levels. A multi-scale model will be developed to predict the catalytic behavior of low-temperature exhaust catalysts in real-world conditions. The central hypothesis is that the chemical modification of a first-row transition metal oxide with an atomically dispersed precious metal will display theoretical efficiencies that are superior to pure-precious-metal catalysts, and that these high efficiencies will be connected to the support's ability to control the oxidation state of the atomically dispersed metal. To this end, a comprehensive model - developed from high quality characterization data obtained from other groups - will be used to predict exhaust-gas related reactions such as CO oxidation and the water-gas shift reaction, on atomically dispersed platinum with a well-defined copper surface oxide support. The educational and outreach objectives will demonstrate how computational modeling tools can be used in conjunction with experimental data to accelerate the discovery of new catalyst materials and structures. The PI will use a story-telling approach to explain automotive exhaust catalysis to high-school students in a way that excites them about higher education opportunities in STEM disciplines.