名师讲座
报告题目：Computational Insights into Au Electrocatalysis: From Clusters to Bulk Surfaces and from HER to Biomass Electro-oxidation.
报告时间：2024-10-21 10:00
报告人： Prof. Karoliina Honkala
芬兰于韦斯屈莱大学
报告地点：卢嘉锡202报告厅
转播地点：翔安校区能源材料大楼3号楼会议室5，漳州校区生化主楼307教室
报告摘要：
Electrocatalytic systems are crucial in various renewable energy conversion and storage technologies, forming a foundational basis for our sustainable future. Realizing their full potential requires advancements in catalytic materials to achieve better catalytic efficiencies, higher stability, and lower costs. This necessitates an atomic-level understanding of electrocatalytic systems, particularly the complex electrocatalyst-electrolyte interface, which involves numerous components and processes. Moreover, the interface properties can vary substantially depending on solvent and electrode potential and the variations can, in turn, have direct impact on electrocatalytic behaviour.
In my presentation, I will discuss our recent computational work on the hydrogen evolution reaction (HER) and biomass electro-oxidation, the latter offering a promising alternative to the oxygen evolution reaction in the anodic compartment. I’ll focus on the electrocatalytic activity of Au clusters and bulk surfaces using standard and grand-canonical ensemble (GCE) DFT calculations. GCE-DFT provides a powerful framework for modelling electrochemical interfaces and reactions at the atomic level, while maintaining fixed electrode potentials. Our findings reveal that for ligand-protected clusters, the adsorption energy of H alone is not enough to evaluate the electrocatalytic activity of doped Au clusters toward HER; redox potentials and charge states must also be considered. For biomass electro-oxidation, our studies highlight how electrocatalytic reaction conditions significantly influence the reaction mechanism, thermodynamics, and kinetics, ultimately affecting overall catalyst performance.
报告人简介：
Karoliina Honkala is a Finnish chemist who is a professor at the University of Jyväskylä. She was awarded the 2015 Berzelius Award of the Nordic Catalysis Society and elected to the Finnish Academy of Science and Letters in 2022.She was a doctoral student in computational chemistry at the University of Oulu，then made a research professor at the Technical University of Denmark. She moved to the Academy of Finland in 2005, where she worked as a postdoctoral researcher.She was made a professor of Computational Nanocatalysis in 2016. Her research considers surface science and catalysis. She has focused on atomistic insight into (electro/photo)catalytic reactions over nanostructured catalystsunder realistic reaction conditions from computer simulations.
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