(6bf) Decoding the Complexity of Chemical Reactions on Single Atom Catalysts and Beyond

The rational selection of catalyst and reaction conditions suitable for a specific application is a challenging task because of the chemical and structural complexity of real catalytic systems. A heterogeneous catalyst is more than a collection of equivalent active sites, traditionally denoted as “∗” in chemical reaction engineering, while it is rarely the case that a single reaction mechanism operates over different catalytic materials and reaction conditions. For my faculty research, I propose a holistic approach that avoids such oversimplifications and accounts for complex catalyst structures and reaction networks. Computational chemistry and operando spectroscopy can readily provide mechanistic and structural details to explain the catalyst performance, while microkinetic simulations can be used to investigate the effect of reaction conditions on catalyst structure, activity and selectivity in a systematic way. To this end, my past research activities have allowed the development of a first-principles microkinetic model describing the influence of reaction conditions and zeolite framework on reactivity and selectivity for bio-alcohol dehydration. Currently, I am investigating the performance and stability of well dispersed metal catalysts for emission control technologies.

Teaching Interests:

One of the many roles of a professor is to act as a catalyst for learning. Over the years, I have been actively seeking ways to improve this catalytic performance and set up the stage for the development of future competent researchers and engineers. Since engaging the students during lecturing is of paramount importance for their learning experience, I am an avid supporter of game-based classroom response systems (e.g. kahoot) that are perfectly suited to make learning more fun and interactive. Given my scientific background, I always welcome the opportunity to introduce students to the fascinating world of computational chemistry, and to prepare them to conduct innovative research in multidisciplinary areas as well as apply their knowledge and skills in industrially relevant projects. To this end, I would like to share my knowledge and experience in the field of heterogeneous catalysis via specialized courses such as “Multiscale Modeling of Catalytic Reactions” and “Dynamics and Spectroscopy in Catalysis”.