蔡启瑞讲座
报告题目：Computational chemistry for materials science research: from redox catalysis to composite polymer systems
报告时间：2025-02-26 10:00
报告人： Olga A. Syzgantseva 研究员
Lomonosov Moscow State University
报告地点：卢嘉锡楼202报告厅
转播地点：翔安校区能源材料大楼3号楼会议室5、会议室6，漳州校区生化主楼307教室
报告摘要：
The presentation covers the theoretical topics of a joint interest ranging from the design of catalysis for conversion of syngas to higher alcohols to chemical mechanisms finding their realization in organic polymer materials, both during their assembly and functioning, these issues being of the joint interest with the research group in the University of Xiamen. In the first part of the talk, the modeling of copper-based catalysts for the conversion of syngas into higher alcohols is addressed. The impact of the interfacial and electronic structure of the catalyst on the rate-limiting step and selectivity is considered. The roots for further enhancement of the HAS conversion performance and catalyst stability are considered. In the second part, various aspects of rational polymer materials design, such as control over its assembly mechanism and functioning principles, for instance in the polymeric redox systems, are considered. The fruitful interaction between theory and experiment thus contributes to bridge the so-called materials gap.
报告人简介：
Dr. Olga A. Syzgantseva, born in Samara, Russia (USSR), is a senior researcher at Lomonosov Moscow State University. Upon graduation from this university with a major in physical chemistry, she earned PhD in theoretical chemistry from University Pierre et Marie Curie and gained an extensive research experience in this field in the leading laboratories across the world. Her research interest encompasses theoretical design of materials with targeted electronic properties for photovoltaics, catalysis, sensing and optoelectronics, excited state dynamics and charge transport and recombination in hybrid organic-inorganic materials and at their interfaces, assembly mechanisms of polymer materials. Currently the main focus of her research is placed on modeling compounds and processes for the renewable energy conversion and storage, including perovskite solar cells and catalysts for higher alcohol synthesis.
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