英國貝爾法斯特女王大學胡培君教授做客第272期化苑講壇

報告題目：What Can We learn from DFT Calculations in Heterogeneous Catalysis

報 告 人 ：胡培君教授

報告時間：2017年6月19日（周一）上午9:00

報告地點：化學樓二樓一號會議室

報告人簡介：

    胡培君，教授， 1982年3月畢業(yè)于華東理工大學，獲學士學位，1993年6月畢業(yè)于英國劍橋大學，獲博士學位。2004任英國女王大學（Queen’s University Belfast）教授，現(xiàn)任華東理工大學國家“計劃”特聘教授，2009當選為愛爾蘭皇家學院院士。長期從事催化反應模擬和催化劑理論的研究，為非均相催化反應量子力學計算的實現(xiàn)和發(fā)展，特別是非均相催化反應微觀基礎理論的發(fā)展做出了重大貢獻，是國際理論催化領域具有重要影響的學術帶頭人之一。在國際重要學術刊物上發(fā)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.。其中高被引論文（理論催化領域30年內引用次數(shù)前5%）24篇， H因子為49，在國際同行中名列前茅。

報告內容：

    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.