Density Functional Theory Studies of Electrocatalysis

2012 Spring Symposium

Michael J. Janik
Department of Chemical Engineering
Pennsylvania State University

Abstract – 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. The use of model systems, such as the single-crystal surface, to examine catalytic properties is well-established, with the gaps between model systems and realistic supported catalysts relatively understood. 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 these challenges and 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; borohydride oxidation, oxygen reduction, and carbon dioxide reduction.

Speaker’s Biography – Dr. Janik is an assistant professor of Chemical Engineering at PSU, beginning his appointment August, 2006. 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 batteries, hydrogen generation, desulfurization, and CO2 capture. Research methods emphasize atomistic simulation using quantum chemical methods and kinetic modeling. Janik is affiliated with the PSU Electrochemical Engine Center, Battery and Energy Storage Technology Center and the PSU Institutes of Energy and the Environment. Janik is the director of a National Science Foundation supported Research Experience for Undergraduates cite in “Chemical Energy Storage and Conversion.” The Janik research group currently includes 8 graduate students and 11 undergraduate students. Dr. Janik received his B. S. in Chemical Engineering from Yale University. Following three years as a Process Engineer for Procter and Gamble, Janik completed his doctoral studies at the University of Virginia. Janik completed his doctoral thesis in 2006 examining acid catalysis by polyoxometalates followed by post-doctoral work studying methanol electrooxidation. He is the author of approximately 50 peer reviewed papers.