(2mr) Multiscale Modelling Framework to Understand the Effect of Site Heterogeneity on Activity in Paramagnetic Single Atom Catalysts

I completed my undergraduate degree at the Indian Institute of Technology, Madras, India, where I studied charge transfer in Dye Sensitized Solar Cells under the guidance of Prof. Aravind Chandiran. I’m presently a graduate student in the Department of Chemical and Biomolecular Engineering at the University of Delaware, where I study dehydrogenation chemistry on supported single atom and sub-nanometer clusters under the guidance of Prof. Dionisios Vlachos and Dr. Stavros Caratzoulas.

Research Interests

My research interests lie at the intersection of computational catalysis, statistical mechanics and artificial intelligence with specific focus on understanding fundamental problems related to catalyst design for sustainable energy solutions. I’m constantly fascinated by how phenomena occurring at atomic length and time scales impact experimental observables and would like to work on developing multiscale modeling frameworks to better understand these phenomena. Catalytic systems that I am specifically interested in are single atom and sub-nanometer clusters of metal/metal oxides dispersed on amorphous supports such as silica and silica-alumina as well as zeolites. Questions I am interested in are: 1. Understanding how the electronic properties of the metal complexes impact grafting kinetics from solution phase in different zeolite frameworks. 2. Understanding the dynamics of supported metal clusters under reaction conditions and its impact on reaction kinetics. 3. Developing methods to quantify site distributions in single atom catalysts on amorphous supports and computing site-averaged quantities in collaboration with experimental researchers.

Teaching Interests

I hold a keen interest in teaching and mentoring students. During my PhD, I have had the opportunity to mentor two undergraduate students and a junior graduate student and was awarded the Excellence in Graduate Mentorship fellowship. I look forward to teaching both graduate and undergraduate courses on statistical mechanics and reaction kinetics.

Research Experience

The goal of my thesis has been to develop multiscale modeling frameworks to better understand the structure-activity relationship in an emerging class of catalysts, namely, single-site catalysts dispersed on amorphous supports and to understand the dynamics of these single-site catalysts under reaction conditions. Specifically, I have (1) employed electronic structure calculations, microkinetic modelling and machine learning to explore the theoretical efficiencies due to spincrossing in supported paramagnetic Co(II) species for dehydrogenation chemistry as well as to understand the effect of active site heterogeneity on kinetics (2) employed molecular dynamics simulations to study the timescale of platinum atom nucleation in a zeolitic framework. I have received training in electronic structure theory, statistical mechanics and kinetic modelling during the course of my PhD.