2022 Anjan Bose Lecture

Dr. Jean-Sabin McEwen, Associate Professor, Voiland School of Chemical and Bioengineering, presents the 2022 Anjan Bose Lecture on "Developing Multi-Scale Models of Catalytic Processes for Energy Applications". Abstract: The efficient conversion of renewable energy sources requires an expansion in our understanding of fundamental chemistry. This is particularly true with respect to catalysis, and in the context of targeted refinement of bio-oil to usable biofuels. This refinement is necessary because of the high oxygen content in bio-oil. The presence of oxygen causes the bio-oil to exhibit undesired properties, such as low volatility, corrosiveness, thermal instability and a tendency to polymerize under exposure to heat and air. Catalytic hydrodeoxygenation can remove oxygen, and thus minimize these deleterious properties, but typical approaches use expensive and rare metals that also produce a significant amount of unwanted hydrogenated products. One way to accelerate advances in catalytic approaches is to use modeling ahead of the empirical testing, even down to a computational description of the processes that occur on the surface of a single catalytic grain. Most models fail to consider that a catalytic grain contains several single crystal planes that are simultaneously exposed at its surface. Therefore, there is a critical need to develop comprehensive models that span several length scales that take into account those physical realities. The objective of this work is to develop models that are based on realistic experimental conditions to predict the catalytic behavior of inexpensive and earth abundant catalysts. To achieve this objective, a close correlation between experiment and theory on model catalysts will be performed to reduce both the computational expense and experimental efforts in characterizing these complex systems. This will lead to higher performing earth abundant-based metal catalysts toward the targeted refinement of bio-oil to usable biofuel.