报告人

Prof. Felix Studt

报告人单位

Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Germany

报告时间

2026年10月20日（星期二）10:00

报告地点

东校区物质科学教研C楼C601会议室

主办单位

精准智能化学全国重点实验室

报告摘要

 Density functional theory (DFT) calculations are now routinely used to understand the functioning of heterogeneous catalysts. However, there is still the formidable challenge to identify and construct valid active site motifs of working catalysts at the atomic scale, while also keeping the methodology computationally feasible. Herein, we report a DFT-based Monte Carlo method that can simulate the atomic-scale structure of oxide supported metal particles of sizes up to 10 nm. Furthermore, the effect of reactive gas environments on particle shape can easily be included. We show how this method reveals new active site motifs and what they mean for activity using CO dissociation over Co surfaces as a test reaction. Further, we investigated ammonia decomposition over Ni/MgO and Co/MgO catalysts and show how rate determining steps depend on particle size, shape but also reaction temperature.

报告人简介

Felix Studt received his Ph.D. degree from the Christian-Albrechts-Universität zu Kiel, Germany, in 2005. He worked as a postdoctoral researcher at the Center for Atomic-scale Materials Design at the Technical University of Denmark (DTU) from 2006 to 2010. From 2010 to 2016, he worked as a staff scientist at the SUNCAT Center for Interface Science and Catalysis at the SLAC National Accelerator Laboratory/ Stanford University. He joined the Karlsruhe Institute of Technology as a professor in applied computational catalysis in 2016. His research interest are the application of theoretical methods to unravel reaction mechanisms in heterogeneous catalysis with a focus on synthesis gas conversion processes, CO₂ reduction, the methanol-to-olefins reaction and electrochemical processes. He is the (co-)author of over 200 publications.