Topic: Beyond computational homogeneous catalysis: mechanochemistry and organic electrosynthesis

Lecturer: Feliu Maseras, Member of the European Academy of Sciences

Time: October 15th, 10:30-11:30, UTC+8

Venue: Academic Lecture Hall, 1st Floor, School of Chemistry, Chemical Engineering and Life Science

Biography: Feliu Maseras is a Group Leader at the Institute of Chemical Research of Catalonia (ICIQ) and a Professor at the Universitat Autònoma de Barcelona (UAB). He obtained his Ph.D. from the UAB in 1991 and subsequently stayed there for teaching. He then conducted postdoctoral research at the Institute for Molecular Science (IMS) in Japan, followed by a two-year appointment as a Research Associate at the University of Montpellier in France. He was elected as a Member of the European Academy of Sciences in 2022. His research focuses on theoretical calculations of homogeneous catalytic reactions. He has published over 300 papers, which have been cited more than 20,000 times, with an H-index of 72. His awards include the 2008 ChemSocRev Pioneering Investigator Lectureship and the 2011 Bruker Award in Physics and Chemistry from the Spanish Royal Chemical Society (RSEQ), among others. He currently serves as an Associate Editor of ACS Catalysis and a member of the Advisory Editorial Board of Chemical Society Reviews.

Abstract: Computational homogeneous catalysis has made enormous progress in the last decades. The improvement of theoretical algorithms and the increase of computer power have led to an improved understanding of a variety of processes, and to the use of calculations as a tool for reaction optimization. This has been a major line of research in our group, and we have contributed with the study of a variety of processes. We will briefly review our contributions in this regard. The tools of computational homogeneous catalysis include density functional theory (DFT) and, in recent years, microkinetic modeling (MKM). These same tools can be applied also to other fields of chemistry that have been less explored. Following this idea, we have entered in recent years areas as diverse as ball-milling mechanochemistry and organic electrosynthesis. Some of these applications will also be discussed.

Rewritten by: Mei Mengqi

Edited by: Li Huihui, Li Tiantian

Source: School of Chemistry, Chemical Engineering and Life Science