讲座题目：Dynamic Behaviors of Single Atoms and Clusters in Heterogeneous Catalysis

讲座嘉宾：李隽 教授，长江学者，清华大学

讲座时间：11月18日（周一）下午 15:00 pm

讲座地点：田家炳楼南205室

邀请人： 王金兰 教授

讲座摘要

Heterogeneous catalysis is crucial for chemical industries, environment, energy, atmospheric processes, pharmaceuticals, biological transformation, and human health. The lack of knowledge on the active centers often obstructs improvement and discovery of robust heterogeneous catalysts for a given chemical reaction. In recent years, single-atom catalysts (SACs) with well-defined active center have aroused significant interest [1]. Dynamic formation, migration, and clustering of single atoms are found even in nano-catalysts [2-4]. In this talk, we will discuss our recent theoretical results on the dynamic SACs and provide a perspective overview for the future development of dynamic catalysis.

Keywords: Single-atom catalyst; dynamic single atom; clustering; active center; computational modeling.

  [1] (a) B.-T. Qiao, A.-Q. Wang, X.-F. Yang, L. F. Allard, Z. Jiang, Y.-T. Cui, J.-Y. Liu, J. Li, T. Zhang, Single-Atom Catalysis of CO Oxidation Using Pt1/FeOx, Nature Chem. 2011, 3, 634−641. (b) X. Yang, A. Wang, B. Qiao, J. Li, J. Liu, T. Zhang, Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis, Acc. Chem. Res. 2013, 46, 1740-1748. (c) A. Wang, J. Li, T. Zhang, “Heterogeneous Single-Atom Catalysis”, Nat. Rev. Chem. 2018, 2, 65-81.

  [2] (a) Y.-G. Wang, Y. Yoon, V.A. Glezakou, J. Li, R. Rousseau, The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics, J. Am. Chem. Soc. 2013, 135, 10673-10683. (b) Y.-G. Wang, D.-H. Mei, V.-A. Glezakon, J. Li, R. Rousseau, Dynamic Formation of Single-Atom Catalytic Active Sites on Ceria-Supported Gold Nanoparticles, Nature Commun. 2015, 6, 6511.

  [3] (a) J.-C. Liu, Y.-G. Wang, J. Li, Toward Rational Design of Oxide-Supported Single Atom Catalysts: Atomic Dispersion of Gold on Ceria, J. Am. Chem. Soc. 2017, 139, 6190-6199. (b) Y. He, J.-C. Liu, L. Luo, Y.-G. Wang, J. Zhu, Y. Du, J. Li, S. X. Mao, C. Wang, “Size-Dependent Dynamic Structures of Supported Gold Nanoparticles in CO Oxidation Reaction Condition”, Proc. Natl. Acad. Sci. USA 2018, 115, 7700-7705.

  [4] Y. Tang, C. Asokan, M. Xu, G. W. Graham, X. Pan, P. Christopher, J. Li, P. Sautet, “Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site”, Nature Commun. 2019, 10, 4488.

嘉宾简介

李 隽博士，清华大学化学系教授, 理论化学中心主任。1992年在中国科学院福建物质结构研究所获博士学位，师从我国著名化学家卢嘉锡先生。1994-1997年在德国和美国从事博士后研究工作，1997-2007年先后担任Ohio州立大学研究科学家、美国西北太平洋国家实验室高级研究科学家和资深科学家。

  2004年入选清华大学百人计划，被聘为化学系教授、博士生导师，并受聘为教育部长江学者特聘教授，2005年获国家杰出青年科学基金资助。2010年获选为美国科学促进会会士(AAAS Fellow)，2018年获得国家自然科学二等奖（排名第二）。2012年和2018年两次获得清华大学“良师益友”荣誉称号。

  长期从事计算量子化学、理论无机化学、重元素化学和计算催化化学等领域的研究工作。目前在SCI杂志上发表论文350余篇，其中在国际顶级杂志(Science, PNAS, Nature及其子刊, JACS, Angew. Chem., Chem. Sci., Acc. Chem. Res. )上发表论文109篇,论文引用～20000余次。