讲座主题：Applications of Machine Learning Potentials for Catalysis
主 讲 人：Jeong Woo Han，Associate Professor, Seoul National University
邀 请 人：未来光伏研究中心
讲座时间：2025年4月30日 10:50
讲座地点：上海交通大学包玉刚图书馆东翼楼200报告厅
讲座简介：
Computational simulations have contributed to the rational design of catalysts by allowing profound analysis of catalyst properties. Machine learning potential (MLP) has emerged as a potential tool to bridge the gap between quantum mechanical accuracy and computational efficiency, overcoming the computational cost limitations of quantum chemistry-based simulations. This talk discusses the development and application of MLP in multiscale simulations of heterogeneous catalysis. The potential applications of MLP are discussed in addressing computational challenges within the field, as MLP has potential to overcome limitations in simulation time and length scale. Specific examples are 1) Nanomace ceria catalysts for water-gas shift reaction and 2) Nanoparticle catalyst optimization of MoC. It is expected that the integration of MLP will accelerate progress within the catalyst research community and will bridge the gap between theoretical and experimental approaches in catalytic research.
主讲人介绍：
Jeong Woo Han is currently an associate professor in the Department of Materials Science and Engineering at Seoul National University (SNU). He was an Editor position of Molecular Catalysis published by Elsevier until last year and holds 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 290 SCI(E) papers. The number of citations of his papers is 14699, h-index is 65, and i10-index is 208, respectively based on Google Scholar (March 12, 2025).
