【讲座题目】Computationally accelerated design of novel catalysts for sustainable reactions
【主 讲 人】詹绍琦
【讲座时间】2025年12月22日 星期一 上午9:30
【讲座地点】主楼D座601
【主讲人简介】
詹绍琦博士，2019年在瑞典皇家工学院获博士学位，2020年至2023年先后在加州大学河滨分校，马里兰大学，牛津大学从事博士后研究工作，自2024年起任乌普萨拉大学研究员。其中在牛津大学的研究工作受瑞典研究委员会Vetenskapsrådet International Post-Doctor 基金（220,000 USD）资助。2023年11月获瑞典研究委员会FORMAS early-career基金（383,000 USD）支持独立研究。詹博士在Nat. Catal., Nat. Chem., J. Am. Chem. Soc., Angew. Chem. Int. Ed., Joule, Nat. Commun., Adv. Mater., ACS Cent. Sci., ACS Catal. 等国际权威期刊发表论文50余篇。主要研究复杂环境中多尺度分子的动态结构和反应机制，以及构建新颖且高效的计算模型，包括机器学习模型以加速催化剂的设计。
【讲座内容简介】
Theoretical calculations play a crucial role in elucidating the mechanisms of molecular catalysts and surface/interface catalysts. Reactions such as water oxidation, carbon dioxide reduction, and nitrogen reduction are essential for addressing energy and environmental challenges. Simulating these catalysts under realistic conditions is critical for understanding catalytic mechanisms and for guiding the design of new catalysts that promote these reactions. To tackle this challenge, we combine density functional theory, molecular dynamics, and empirical valence bond theory. By simulating the catalytic mechanisms of molecular catalysts in solution and at interfaces, as well as those of surface and interfacial catalysts, theoretical modelling provides valuable insights into catalytic processes and supports experimental catalyst design. Moreover, the formulated computational methods and models offer useful frameworks for simulating complex systems. In addition, we established efficient approaches for the rapid prediction of novel catalysts by integrating machine learning with quantum chemical calculations.
