CBE Colloquia - Rational Design of Catalytic and Energy Materials: from Computation Modeling to Experimental Validation
To elucidate the materials' mechanism at the atomic and molecular level and predict the activity and stability before trial-and-error based experiments to work out sophisticated material designs, computational approaches are essential. Over the last two decades, the computer-aided materials design has been very successful owing to the prosperous establishment of computational methodologies accompanied with tremendous progress of computing power. Furthermore, machine learning-derived materials design has recently drawn attention, including accelerated materials screening among the vast candidate materials space. Many examples can be found, in which computational screening has played a major role in experimentally finding a new class of catalytic and energy materials, and computational
analyses could be successfully explained for the underlying mechanism of materials' behaviours.
Our focus here is on the discovery of materials with desired properties for a wide range of important applications in catalytic and energy materials. Specific examples using the systematic materials design approaches, such as single atom catalysis for fuel cell, carbon dioxide electroreduction, and lithium-sulphur battery, will be discussed in this talk.
Jeong Woo Han is currently an associate professor in the Department of Materials Science and Engineering at Seoul National University (SNU). He also holds an Editor position of Molecular Catalysis published by Elsevier and an Associate Editor position of Korean Journal of Chemical Engineering published by Springer. Before joining SNU in 2023, he was a full professor / Mueunjae chair professor in the Department of Chemical Engineering at Pohang University of Science and Technology and an assistant/associate professor in the Department of Chemical Engineering at the University of Seoul. He obtained his PhD at the Georgia Institute of Technology in 2010 under the guidance from Prof. David S. Sholl, focusing on computational catalysis and surface chemistry. He was also a postdoctoral associate at MIT with Prof. Bilge Yildiz in the Department of Nuclear/Materials Science and Engineering until 2012. His current research area is computational modeling of catalysis and energy materials such as automotive catalysis, fuel cell electrodes, liquid organic hydrogen carrier, and single atom catalysis, and so on. He has published more than 250 SCI(E) papers. The number of citations of his papers is 10843, h-index is 55, and i10-index is 177, respectively based on Google Scholar (February 12, 2024).