报告题目：Applications of Computational Chemistry in Catalyst Design, Reaction Mechanisms, and Unusual Chemical Bond
报 告 人：赵莉莉 南京工业大学教授
报告时间：5月17 日（周三） 9:30-11:00
报告摘要：Computational chemistry has been performed to designmetal-free hydrogenation catalysts. The implementation includes designing proper electronic structures to split H2 and building appropriate chemical scaffolds to prevent possible side reactions which may deactivate the catalysts. Interestingly, the designed catalysts bear resemblances to the well-known metal-ligand bifunctional hydrogenation catalysts in terms of both the activation principle and the hydrogenation mechanisms. The hydrogenations catalyzed by the designed catalysts proceed via two major steps, hydrogen activation and hydrogen transfer. The predicted energetics for completing the catalytic cycles indicate that these reactions have feasible kinetics and thermodynamics for experimental realizations under ambient conditions. We also showed how to improve the catalysis by using the "cooperative effect" and the non-bonding interactions. The strategy can be borrowed to design similar catalysts. To our delight, our strategy has inspired the experimentalist synthesizing similar molecules, which can perform reversible H2 and CO2 activation and has the potential to be used as catalyst in the related research filed.
Quantum chemical studies have been performed to deeply understand the chemistry of their chemical bonding and reaction mechanism, including the catalytic reactions, biomass conversions, and catalyst-free reactions. We will use state-of-the-art methods (EDA-NOCV) for analyzing the nature of the chemical bond. The in-depth mechanistic study will disclose the origin of their high reactivity and rationalize the experimental puzzles.
报告人简介：赵莉莉，中国科学院研究生院博士，2012-2014年在新加坡科技局（A*STAR）高性能计算研究院（IHPC）任职科学家I（Scientist I）。2014-2016年荣获德国洪堡奖学金，在国际著名理论化学家Gernot Frenking教授课题组从事博士后研究。2016年11月加入南京工业大学先进化学制造研究院。在设计非金属氢化催化剂、研究与环境友好相关的反应机理、模拟具有催化活性的混合金属氧化物材料、探索新型成键方式、设计新型电子结构等领域取得了一系列突出的研究成果。迄今为止已发表国际SCI论文27篇，其中以第一作者、通讯作者、共同第一作者在J. Am. Chem. Soc., Angew. Chem. Int. Ed., Coord. Chem. Rev., Chem. -Eur. J., J. Org. Chem., Dalton Trans. 等国际知名期刊上发表论文17篇。