报告人：肖建平 研究员

西湖大学

邀请人：马衍东 教授

报告时间：11月23日  8:30  

报告地点：知新楼C1011

报告人简介：

2009-2013年在德国不来梅大学物理和电子工程系攻读博士学位(指导导师：Thomas Frauenheim教授和Thomas Heine教授)，主要从事固体氧化物表面稳定性和反应性的理论研究。2013-2015年在中国科学院大连化学物理研究所进行博士后研究工作(合作导师：包信和研究员/院士)，主要研究在限域环境下催化反应中的一般性规律和电子结构根源。2015-2017年在美国斯坦福大学进行博士后研究工作(合作导师：Jens K. Nørskov 教授/院士)，主要研究电化学还原二氧化碳得到液体燃料的基本原理和方法。2017年11月回国在西湖大学理学院工作。总共发表学术论文46篇，包括Science, Nature Energy, Nature Communications, PNAS, Physical Review Letters, JACS, Angew Chem, Chemical Science 等

报告摘要：

Chemical conversion of carbon dioxide (CO₂) into value-added chemicals, e.g., ethanol, has been recognized to be one of the most effective ways of carbon sources cycling. However, the selectivity of CO₂ reduction is still a challenging problem due to a variety of products formation, such as methanol, methane, formic acid, and carbon monoxide, associated with complicated reaction mechanisms. Herein, we propose a simple and effective theoretical analysis of ‘reaction phases diagram’ for understanding the selectivity of CO₂ reduction, based on the principle of reaction free energies with sequential priority. Using this principle, fundamental understandings of different products formation in CO₂ reduction is rationalized. On the basis of reaction free energies analysis, the selectivity trends of CO₂ reduction to methane, methanol, and ethanol from a number of experiments are discussed. At the end, we confirmed the selectivity trend above with a computer algorithm of searching full reaction pathways, explaining well the effects from catalyst sizes, substrate observed in experiments.