题目：Molecular assembly and materials design from first-principle simulations
报告人：杨利明教授（华中科技大学）
主持人：杨小宝教授
时间：2018年4月8日（星期日）15:00
地点：物理楼（18号楼）二楼213室学术报告厅
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物理与光电学院
2018年4月2日
附件：
内容摘要：With the vast development of computer science and technology and the invention of various computational algorithms, based on high performance computing architecture, the first principles theoretical calculations and computational simulations are widely applied in various aspects. In this talk, I will introduce the utilization of first-principle simulations on molecular assembly, materials design, and reaction mechanism via several typical examples. I) we design a new type of sandwich compounds by combining the high level ab initio calculations and the global minimum structure search, and propose two new concepts and a universal scheme for assembly and stabilization of atomic clusters, which open up new methods for molecular assembly. II) A series of highly stable two-dimensional planar hexacoordinated materials are predicted, which open up a new sub-branch of 2D materials. III) A series of porous materials (MOFs and COFs) were architectured by coordinated and ordered self-assembly design computationally, and the band engineering of porous materials were used to control the band gap and optical response. Based on the designed MOFs, it is synthesized and used for CO2 capture to present a new mechanism for efficient carbon capture. IV) we designed a class of single atom catalyst, i.e., transition metal embedded graphene, for efficient CO oxidation. Our work will shed light on the future progress of relevant fields both experimentally and theoretically.
报告人简介：杨利明男，华中科技大学/化学与化工学院教授/博士生导师。2008年7月获吉林大学理学博士学位，2008年9月-2015年12月，先后在挪威奥斯大学、西班牙国际物理中心、美国佐治亚大学、麻省理工学院、韩国科学技术研究院、德国不莱梅大学、雅各布大学、洪堡大学从事博士后和访问研究。主要研究领域包括：理论与计算化学、计算凝聚态物理、计算材料学、多尺度材料模拟；在二维层状材料、平面超配位化学、原子簇的组装和稳定化、三明治夹心化合物、多孔材料及其在清洁能源方面应用等方面取得了一系列突出的研究成果。迄今在J. Am. Chem. Soc., Angew. Chem. Int. Ed., Chem. Sci.等国际著名SCI刊物上发表论文52篇，相关研究工作被多家媒体作为新闻、科研亮点、封面文章和前沿文章报道; 2016年当选全国材料新技术发展研究会常务理事，入选2016年度湖北省“楚天学者”计划。目前主持国家自然科学基金面上项目、人才引进基金、自主创新基金等。