Computations Guided Catalysts Design

Shyam Kattel

Florida A&M University

Computational modeling of materials has been at the forefront of research in physics, chemistry, materials science and engineering. In this talk, I’ll present our group’s recent work on the design of materials for catalytic applications using computational techniques ranging from quantum chemical density functional theory (DFT) calculations, microkinetic modeling, kinetic Monte Carlo simulations to machine learning methods. Specific examples of catalytic reactions will include electro/thermo catalytic reduction of carbon dioxide reduction to value added chemicals and fuels, nitrogen reduction to ammonia (primarily used to produce urea), and hydrogen evolution reactions. Finally, the design principles for the bottom up synthesis of materials based on simple activity and selectivity descriptors will be discussed.