Speaker:

Prof. Kai Steffen Exner, University of Duisburg–Essen.

Tittle: Computational Surface Models for Oxygen Evolution Reaction

Time: 15:30 March 20th, 2026 (Friday)

Venue: Conference Room 5, Building No.5

Host: Prof. Shenlong ZHAO

Abstract:

The oxygen evolution reaction (OER) represents a critical bottleneck in electrochemical water splitting for sustainable hydrogen production. Despite extensive research, achieving a comprehensive mechanistic understanding and predictive catalyst design remains challenging due to the complexity of electrochemical interfaces and reaction pathways. In this talk, we present recent advances in computational modeling of OER based on atomic-scale surface models. We highlight key factors that are often overlooked in conventional approaches, including surface reconstruction and oxidation processes under anodic polarization, which significantly influence catalytic activity and stability. Furthermore, we discuss the mechanistic diversity of OER pathways and demonstrate how different elementary steps contribute to overall activity. By employing advanced theoretical frameworks such as the degree of span control (DSC), we quantitatively evaluate the rate-determining processes and identify key descriptors governing catalytic performance. These insights provide a more rigorous understanding of structure-activity relationships and offer new directions for the rational design of efficient and durable electrocatalysts for energy conversion applications.

Info.:

Prof. Kai Steffen Exner received his PhD in Physical Chemistry from Justus-Liebig-University Giessen, Germany, in 2015. After postdoctoral research supported by the Alexander von Humboldt Foundation, he joined the University of Duisburg–Essen (UDE), where he is currently a Professor of Theoretical Catalysis and Electrochemistry. His research focuses on theoretical electrocatalysis, with particular emphasis on oxygen/chlorine evolution reaction, CO2 reduction, and atomic-scale modeling of electrochemical interfaces. As an independent PI, he has published over 100 peer-reviewed articles, including in leading journals such as Nat. Commun., J. Am. Chem. Soc., Angew. Chem. Int. Ed., Acc. Chem. Res., and Mater. Today. He has been recognized as one of the world’s top 2% most-cited scientists and has received several prestigious awards, including the Nernst Haber Bodenstein Award and the PCCP Emerging Investigator Award.