学术报告Development of catalysts guided by computational chemistry: electrocatalysis in fuel cells and CO₂electroreduction

报告人：Dr. Michael J. Janik

报告时间：2015-04-01上午10:00

报告地点：G01-E402会议室

报告摘要：The development of more active and selective catalysts can enable numerous alternative energy technologies. Our group applies computational chemistry techniques to a range of catalyst and materials design challenges. In this presentation, I will discuss how quantum chemical calculations are used to guide catalyst design. Examples used in this talk will concentrate on our work in electrocatalysis. 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 (DFT) methods, are widely used to evaluate surface catalytic reaction mechanisms and to predict the relative performance of various catalyst formulations or structures. 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, borohydride fuel cells, and carbon dioxide reduction to fuels.

报告人简介：

Bio for Dr. Michael J. Janik

John J. and Jean M. Brennan Clean Energy Chair

Associate Professor of Chemical Engineering

Pennsylvania State University

Dr. Janik is an Associate Professor of Chemical Engineering and holds the John J. and Jean M. Brennan Clean Energy Chair. He began his appointment at Penn State in 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, zeolite catalysis, organic photovoltaics, and CO₂capture and utilization. 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, Energy Institute, PSU-Dalian University of Technology Joint Center for Energy Research, and the PSU Institutes of Energy and the Environment. He also holds the title of HaiTian (Sea-Sky) Scholar from Dalian University of Technology. The Janik group currently includes 7 graduate students and 9 undergraduate students. Dr. Janik received his B. S. in Chemical Engineering from Yale University. Following his bachelor’s program, Janik spent three years as a Process Engineer for Procter and Gamble in Dover, Delaware. Janik returned to graduate school and completed his doctoral studies at the University of Virginia under the advisement of Bob Davis and Matt Neurock. He has co-authored approximately 85 peer reviewed papers, and co-edited the book “Computational Catalysis” (with Aravind Asthagiri), published by the Royal Society of Chemistry in 2013.