报告人：王子运博士，新西兰奥克兰大学
报告题目：Rational Catalyst Design for CO2 Electrochemical Reduction Reaction
报告时间：2021年6月22日上午10:00
报告地点：909 B厅
报告摘要：
Selectivity is very important in electrochemical reduction of CO2 (CO2RR) both scientifically and industrially. Recently, C2 selectivity has exceeded 80% on Cu-based catalyst using the flow cell, and ethylene and ethanol are the main two products. Understanding the mechanism branching the ethylene and ethanol is the key to achieve high selectivity of CO2RR.
In this work, we first used density functional theory (DFT) calculations to understand the reaction pathways of CO2RR to ethylene and ethanol. The reaction barriers and enthalpy changes are calculated for the elementary steps considered in the two pathways on Cu(100). Based on the DFT results, we investigated two factors that could affect the ratio between ethylene and ethanol, namely CO coverage and surface decoration. Using DFT calculation, we found that CO coverage could affect the relative energies of intermediates along ethylene and ethanol pathways, thus favoring one product over the other. With the decrease of CO coverage, the ethylene pathway becomes more favorable. Experiment results suggest the same trend and the highest ethylene selectivity is achieved with low CO partial pressure in CORR experiment. We also investigated the effect of surface decoration and found metal oxide and surface condiment favors ethanol.
个人简介 ：
王子运博士，新西兰奥克兰大学讲师。2012年本科毕业于华东理工大学，2015年博士毕业于英国女王大学，师从胡培君教授和Chris Hardacre教授。先后在斯坦福大学（合作导师 Jens K. Nørskov教授）和多伦多大学（合作导师Edward H. Sargent教授）从事博士后研究，主要研究方向包括二氧化碳电还原的理论计算、人工智能辅助多相催化设计和表面微动力学。以（共同）第一作者发表文章24篇，其中Nature 1篇，Nature Catalysis 3篇，Nature Energy 1篇，Nature Communications 3篇， J. Am. Chem. Soc. 4篇，Angew. Chem. 1篇，Chem 1篇。
联系人：王昱沆教授 程涛教授