Event

Catalysis as a game of fluxionality, instability, and phase boundaries

Catalysis is a field loaded with complexity. Catalytic interfaces in reaction conditions undergo significant morphological changes, support high coverage with reagents and intermediates, and often undergo relentless structural and stoichiometric dynamics coupled to the reaction itself. Not surprisingly, successful catalyst formulations are usually found by chance.

The talk will show grand canonical modeling of catalytic interfaces, maximally approaching reaction conditions. Simulations, and joint experimental studies, reveal interfacial fluxionality and ongoing dynamics. Statistical ensembles of many states are populated, and control all catalyst properties, from activity and selectivity, to deactivation propensity and operando spectral signatures. Swarms of reaction mechanisms are simultaneously in operation. Non-trivial kinetic effects represent a particular new challenge for this modeling. Less stable, transient catalyst states can be driving all the catalysis. Furthermore, catalysis appears to exploit chemical space regions of particular instability and, therefore, fluxionality – suggesting a new vector in catalyst discovery. Example systems illustrating this paradigm include supported cluster catalysis for dehydrogenation, oxidative dehydrogenation on borides, and electrocatalysts for hydrogen evolution and CO2 reduction reactions.

Bio: Anastassia Alexandrova is a Charles W. Clifford Jr. Professor in Chemistry and Biochemistry, and Professor of Materials Science and Engineering in UCLA. She obtained a B.S./M.S. Diploma with highest honors, from Saratov University, Russia, her Ph.D. in theoretical physical chemistry from Utah State University, and was then a Postdoctoral Associate and an American Cancer Society Postdoctoral Fellow at Yale University. Anastassia joined the faculty of UCLA and CNSI in 2010. The focus of her laboratory is theory and computation for design and multi-scale modeling of functional materials: dynamic catalytic interfaces, artificial metalloenzymes, molecular qubits and their assemblies, and quantum materials. Anastassia serves as a Senior Editor of the Journal of physical Chemistry (ACS), and a reviewing editor of the Science magazine (AAAS). 

She is a recipient of numerous awards, such as NSF CAREER Award, Sloan Fellowship 2013, DARPA Young Faculty Award 2011, Fulbright Fellowship 2016, and ACS WCC Rising Star Award 2016, 2020 ACS Phys Early Career Award in Theoretical Chemistry, 2021 Max Planck-Humboldt medal, 2023 Gold Shield Faculty Prize, as well as UCLA’s Hanson-Dow award for excellence in teaching 2016, Herbert Newby McCoy award for excellence in faculty research 2016, undergraduate research mentorship award 2018, and 2019 distinguished teaching award (the highest honor for teaching given in UCLA).