Abstract:
Electrocatalysts are an essential component of fuel cells, electrolyzers, and some battery technologies. The development of composition-structure-functional relationships guides rational design of electrocatalytic materials. Quantum mechanics based computational techniques, such as density functional theory methods, are a useful tool in guiding catalyst design. Density functional theory (DFT) methods are widely used to evaluate surface catalytic reaction mechanisms and to predict the relative performance of various catalyst formulations or structures. Translation of DFT approaches to the electrocatalytic environment requires additional methodological choices due to additional complexities offered by the electrified catalyst-electrolyte interface. This talk will provide an overview of the challenges to atomistic modeling of electrochemical interfaces and describe the various DFT approaches used to model electrocatalytic systems. The use of DFT to determine electrocatalytic reaction mechanisms and guide the design of catalytic materials will be discussed using examples from our group’s research; hydrogen fuel cells, carbon dioxide and nitrogen reduction, and biomass conversion to fuels and chemicals. The integration of DFT with classical force-field molecular dynamics approaches for modeling the electrochemical interface will also be discussed.

Bio:
Dr. Michael Janik is a Professor and Acting Department Head of Chemical Engineering at Pennsylvania State University. His research interests are in the use of computational methods to understand and design materials for alternative energy conversion systems. Current activities address a wide-range of energy technologies including fuel cells and electrolysis, intermetallic and single-atom catalysis, and organic electronics. Research methods emphasize atomistic simulation using quantum chemical methods and kinetic modeling. The Janik group currently includes 17 graduate students and 2 undergraduate students. Dr. Janik also holds the title of Visiting Professor at Dalian University of Technology. Dr. Janik received his B. S. in Chemical Engineering from Yale University. He completed his doctoral studies at the University of Virginia under the advisement of Bob Davis and Matt Neurock. He has co-authored approximately 200 peer reviewed papers, and co-edited the book “Computational Catalysis” (with Aravind Asthagiri), published by the Royal Society of Chemistry in 2013.