The Profound Impact of Electronic Structure on Catalyst Activity

Yi-Ying Chin^1*, Zhiwei Hu², Cheng-Hao Chuang³, Chien-Te Chen⁴

¹Department of Physics, National Chung Cheng University, Chiayi, Taiwan
²Max Planck Institute for Chemical Physics of Solids, Dresden, Germany
³Department of Physics, Tamkang University, New Taipei City, Taiwan
⁴National Synchrotron Radiation Research Center, Hsinchu, Taiwan

* Presenter:Yi-Ying Chin, email:yiyingchin@ccu.edu.tw

The oxygen evolution reaction (OER) is a key half-reaction in various electrochemical processes. To address the slow kinetics caused by its multielectron-transfer nature, efficient electrocatalysts are essential. Perovskite oxides stand out as promising OER electrocatalysts due to their affordability, straightforward synthesis, and high catalytic activity. Their compositional flexibility enables elemental doping or substitution at different sites, allowing precise tuning of their crystalline and electronic structures. Similarly, two-dimensional materials like graphene have gained attention for their near-ballistic and massless transport properties around the Fermi level. With its single-layer, durable structure, graphene is an excellent candidate for ultrathin and lightweight membranes. It can also modify the electronic structure of metal ions, enhancing conditions for the hydrogen evolution reaction.

Our focus is on highlighting the crucial link between electronic structures and catalytic performance. Understanding charge transfer between key atoms is essential for clarifying catalytic mechanisms and predicting activity. By combining theoretical calculations with X-ray absorption spectroscopy, we are able to delve deeper into how microscopic electronic states influence reaction pathways and activation energy barriers.

Keywords: Electronic structures, X-ray absorption spectroscopy, Valence state