What We Do
Catalysts are essential for renewable energy technologies, yet developing efficient, selective, and stable materials remains a major challenge. Computational catalysis addresses this challenge by revealing fundamental reaction mechanisms and structure鈥揳ctivity relationships, enabling the rational design of next-generation catalysts before experimental synthesis.
Description
Our group uses quantum-mechanical calculations, in particular density functional theory (DFT), to understand the frontiers of existing catalysts and to design more efficient catalyst materials for clean energy conversion and environmental protection. We correlate the electronic structure properties of the catalysts to their activity, selectivity and stability using descriptor-based analysis, a set of critical steps that include: a) identifying thermodynamically favorable reaction pathways using a full mechanistic study, b) identifying the critical reaction steps that define descriptors of the reaction, and c) calculating transition state energies to understand the rate of the reactions. This approach has proven to be extremely powerful in enabling large-scale screening of the catalyst materials space and in leading to the identification of the most efficient catalysts for a variety of reactions. It is also a uniquely valuable approach to avoiding the time-consuming and expensive process of catalyst design through experimental pipelines.
WHAT WE ACCOMPLISHED
Accelerating the Discovery of Sustainable Catalysts
We combine quantum mechanics, high-performance computing, and artificial intelligence to understand chemical reactions at the atomic scale and discover catalysts for a sustainable future. Our computational frameworks reveal reaction mechanisms, predict material performance, and accelerate the design of catalysts for clean energy, carbon utilization, and green chemical manufacturing.
Highlights
- Discovering novel catalysts for sustaianble CO2 conversion, ammonia synthesis, oxygen electrocatalysis, hydrogen peroxide generation, hydrogen production, methane oxidation, and beyond.
- 500,000+ first-principles calculations performed
- High-throughput screening of thousands of catalyst candidates
- Atomic-scale reaction mechanism discovery
- Electronic structure and bonding analysis
- Computational descriptor development for hydrogen peroxide electrosynthesis, nitrate reduction reaction, hydrogen sulfide electro-oxidation, and NOx electrochemical oxidation
- Close integration with experimental results from collaborators