报告题目：Rational Catalyst Design for CO₂ Electrochemical Reduction Reaction

报告人：王子运研究员，奥克兰大学&华中科技大学

报告时间：2026年9月23日（周三）10:00

报告地点：W210会议室

报告人简介： Ziyun Wang is a computational chemist specializing in theoretical catalysis and machine learning. He began his research career in theoretical catalysis at the Queen’s University of Belfast and the University of Manchester under the guidance of Prof. Peijun Hu and Prof. Chris Hardacre. This was followed by postdoctoral research with Prof. Jens Nørskov and Prof. Thomas Bligaard at Stanford University and with Prof. Edward Sargent at the University of Toronto. In 2021, Dr Wang joined the School of Chemical Sciences at the University of Auckland.

Dr Wang has published 200 peer-reviewed papers and one book chapter, including corresponding-author papers in Nature, Science, Nature Catalysis, Nature Energy, Nature Chemistry, Nature Synthesis, Nature Sustainability, Nature Communications, Journal of the American Chemical Society, Angewandte Chemie, Advanced Materials, and other leading journals. His work has received more than 24,000 citations, with an h-index of 74. He has been recognised as a Global Highly Cited Researcher (Clarivate Analytics) since 2024.

报告简介：Electrochemical CO₂ reduction (CO₂RR) offers a promising route for converting CO₂ into valuable chemicals and fuels using renewable electricity. However, significant challenges remain in terms of product selectivity, energy efficiency, and long-term stability, particularly when using industrially-relevant CO₂ sources. This talk will present recent advancements in CO₂RR, drawing from several cutting-edge studies that address these challenges from multiple angles.

In this talk, we will first introduce a general computational framework for catalyst design. Then, we will use density functional theory (DFT) calculations to understand the reaction pathways of CO₂RR to multiple products. The reaction barriers and enthalpy changes are calculated for the elementary steps considered in all the pathways on Cu(100). We will then introduce the selectivity determinants based on microkinetic modelling.

We will discuss novel catalyst designs, including cationic-group-functionalized copper catalysts that enable stable acidic CO₂ electrolysis with high selectivity towards multi-carbon products. The role of the catalyst-electrolyte interface in promoting CO₂ activation while suppressing competing reactions will be examined. We'll also explore system-level innovations, such as proton-exchange membrane electrolysers that achieve durable CO₂ conversion to formic acid using recycled lead catalysts. Furthermore, we’ll address the critical issue of catalyst poisoning by trace impurities in industrial CO₂ streams, presenting strategies to improve SO₂ tolerance through rational catalyst and electrode design. The talk will highlight how these advances, combining computational chemistry and experiments, collectively push the boundaries of CO2RR performance. By integrating insights from catalyst development, reaction mechanisms, and electrolyser engineering, this work demonstrates significant progress towards making CO₂ electrolysis a viable technology for large-scale carbon utilization and renewable fuel production.