(382n) Design of Heterogeneous Catalysts through Collaborative Efforts from Theory, Surface Science, and Catalytic Reactor Studies

Rational design of catalysts increasingly relies on input from theoretical modeling and surface science. Here, we integrate these approaches with reactor studies to demonstrate how different catalytic systems can be developed and understood. In the first studies, I led the theoretical effort using density functional theory (DFT) to investigate acetone aldolization mechanisms on Mg_xAlO_y materials. This work revealed the critical role of metal vacancies on oxides in driving the chemistry and accurately captured the observed coverage effect in reactor experiments.

In subsequent works where I led the experimental effort, we focused on the catalytic evaluations of an alternate class of catalysts – single atom alloys (SAAs). Collaboratively, we showed how DFT and surface science can identify non-obvious materials combinations for formic acid decomposition under realistic reactor conditions. We also predicted and validated the selectivity differences in ethanol decomposition by using different trace metal promotors in the alloys. My work further highlighted how experimental conditions, such as surface coverage, must be considered when translating predictions from theory and surface studies into catalytic reactor conditions.

Finally, I investigate the critical influence of catalyst supports – an often-overlooked but industrially relevant factor in SAAs studies. Our results show that the choice of support greatly impacts the catalytic performance of SAAs in butadiene hydrogenation. This highlights the need to balance fundamental studies with practical considerations in catalyst design.

Overall, my research illustrates how theory, surface science and catalytic reactor studies can inform one another to develop and understand catalysts in realistic conditions.

Research Interests

• Rational materials and processes designs to connect fundamental science to engineering
• Develop synthesis route for highly functional materials with lower costs and pollutants
• Materials characterization to identify structure-function relationship