“数理论坛”第79期：Integrating theory and experiment in catalyst design

报告题目

Integrating theory and experiment in catalyst design

报告时间

2019年1月2号上午9：00

报告地点

东区综合楼A1104

报告人

郑勇平

报告人

简介

郑勇平助理研究员，现任职于中国科学院深圳先进技术研究院。他2018年美国德克萨斯大学达拉斯分校博士毕业，硕士毕业于韩国国立首尔大学，本科毕业于武汉大学，主要从事理论结合实验的理性催化剂设计在清洁能源领域的应用，包括氢燃料电池、金属空气电池、化石燃料污染处理等。在Nature Energy、PNAS、Nano Energy等国际期刊发表30余篇论文，担任Applied Catalysis B: Environmental等专业期刊审稿人。

报告摘要

Catalysis is of pivotal importance to many aspects of modern society, from chemicals synthesis to energy production and to pollutants remediation. Along with the growing world population and industrialization scale, rapid increases in global energy demands and environmental issues create a formidable challenge in designing new catalysts, which should be more active, more selective, more stable, and preferably comprised of earth-abundant elements. Traditional trial-and-error method no longer meets this fast-increasing requirement, which typically takes a long period for the basic research in materials design translating to manufacturing. Computational modelling can accelerate this process and greatly shorten the timescale. In this presentation, I will introduce our recent progress in catalysts development for oxygen reduction reaction (ORR) in fuel cell and Li-air battery, and oxidation reaction in diesel exhaust by integrating theory and experiment. Density functional theory (DFT) method is used to describe surface chemical reactions in atomic scale and to uncover the underlying principles that govern the catalytic activity. We further validate the theoretical predictions through experimental evidence and develop general descriptors for new catalysts design and optimization.

邀请人

王清波 副教授

2018 年12 月 28 日