英国贝尔法斯特女王大学胡培君教授做客第272期化苑讲坛

报告题目：What Can We learn from DFT Calculations in Heterogeneous Catalysis

报 告 人 ：胡培君教授

报告时间：2017年6月19日（周一）上午9:00

报告地点：化学楼二楼一号会议室

报告人简介：

    胡培君，教授， 1982年3月毕业于华东理工大学，获学士学位，1993年6月毕业于英国剑桥大学，获博士学位。2004任英国女王大学（Queen’s University Belfast）教授，现任华东理工大学国家“计划”特聘教授，2009当选为爱尔兰皇家学院院士。长期从事催化反应模拟和催化剂理论的研究，为非均相催化反应量子力学计算的实现和发展，特别是非均相催化反应微观基础理论的发展做出了重大贡献，是国际理论催化领域具有重要影响的学术带头人之一。在国际重要学术刊物上发表研究文章180多篇，其中包括2篇Nature，5篇Nature Communications，15篇J. Am. Chem. Soc.，7篇Angew. Chem. Int. Ed.，4篇Phys. Rev. Lett.。其中高被引论文（理论催化领域30年内引用次数前5%）24篇， H因子为49，在国际同行中名列前茅。

报告内容：

    Heterogeneous catalysis has been a key focus for researchers across many disciplines, including chemistry, physics, materials science and even engineering and to understand the subject is one of the ultimate goals in physical science. In the last twenty years or so, theoretical catalysis has become very important to achieve this goal. In this talk, firstly I will briefly review the history of theoretical catalysis. Then, I will present some of our work on the understanding of activity of heterogeneous catalysts. The activity of catalysts, the so-called volcano curve, will be discussed and some key properties for the activity of catalysts will be identified. Finally, I will show how the understanding of activity of catalysts from DFT studies can be used to rationally design new catalysts.