时间：2019年5月8日下午16:30

报告题目：Design Electrocatalysts for Clean Energy Conversions – A Theoretical Point of View

报告人：Yan Jiao（The University of Adelaide, Autralia）

地点：工物馆324A

联系人：张强

Abstract: The dwindling supply of fossil fuels urges us to explore alternative power sources to drive our highly automotive society. Under this background, establish reliable, clean and sustainable energy supplies are of great importance, and using electrochemical methods to realize energy conversions hold a great promise. Among these reactions, hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and CO2 reduction reaction (CRR) are the most studied, due to their respective roles in hydrogen production, fuel cells, and fuel generation, respectively. Effective candidates for these reactions are often based on metals, while the potential of carbon-based electrocatalysts for these reactions is not fully discovered. In this regard, we have evaluated and designed a series of carbon-based electrocatalysts for HER, ORR, OER and CRR by density functional theory calculations. These carbon-based materials include heteroatoms doped graphene, graphitic carbon nitride (g-C3N4), and their complexes. In these materials, reaction mechanisms from our theoretical computations are shown to be in good agreement with experimental observations. We successfully established the relationship between the apparent electrochemical performance and the intrinsic surface adsorption behaviour for carbon-based materials. Furthermore, we explored their reactivity origin to guide the design of more efficient electrocatalysts. Finally, we have summarized methods on three levels to improve carbon-based materials’ performance for these reactions.

Bio: Dr Yan Jiao received her PhD in Chemical Engineering from the University of Queensland in 2012. After graduation, she joined the School of Chemical Engineering, the University of Adelaide as a postdoctoral research fellow and now a Senior Lecturer. Her research interest is using computation techniques to study electrocatalytic reactions on various materials' surfaces. She also aims to design highly active and highly selective catalysts for electrochemical clean energy conversion reactions, including hydrogen evolution reaction, oxygen reduction reaction, oxygen evolution reaction, CO2 reduction reaction, and nitrogen reduction reaction. She has published 49 journal papers, with over 10000 citation times and h-index of 33 (google scholar). She has attracted 600K Australian Dollar research funding including one ARC Discovery Project to design catalyst materials for electrocatalytic nitrogen reduction.