Chemistry Departmental Seminar – Anastassia Alexandrova, PhD

About the event

Speaker: Anastassia Alexandrova, Professor and Charles W. Clifford Jr. Chair in Chemistry and Biochemistry, Professor of Materials Science, UCLA, CQSE, CNSI | JPC Editor | http://www.chem.ucla.edu/~ana

Host: Dr. Ivan Popov

Title: Catalytic interfaces in and out of equilibrium

Abstract: Catalytic interfaces in reaction conditions undergo significant morphological changes, 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 catalyst states (geometries and stoichiometries) are populated (1), and jointly control all catalyst properties, from activity and selectivity (2,3), to deactivation propensity (4,5), and operando spectral signatures (6). Swarms of reaction mechanisms are simultaneously in operation. Non-trivial kinetic effects represent a particular new challenge for modeling. Less stable, transient catalyst states can be driving all the catalysis (3). Furthermore, catalysis appears to exploit a non-equilibrium regime (7,8), especially when exposed to extremal stimulation such as bon photolysis. Example systems illustrating this paradigm include supported cluster catalysis for dehydrogenation, hydrogen evolution, and CO2 electroreduction reactions.

1.     Zhang, Z.; Zandkarimi, B.; Alexandrova, A. N.  Acc. Chem. Res. 2020, 53, 447-458.

2.     Zhang, Z.; Masubuchi, T.; Sautet, P.; Anderson, S. L.; Alexandrova, A. N.  Angew. Chem. Int. Ed. 2023, 62, e2-2218210

3.     Li, G.; Poths, P.; Morgan, H. W. T.; Masubuchi, T.; Alexandrova, A. N.; Anderson, S. L.  ACS Catal. 2022, 13, 1533-1544.

4.     Poths, P.; Alexandrova, A. N.  J. Phys. Chem. Lett. 2022, 13, 4321-4334.

5.     Zand

6.     Poths, P.; Hong, Z.; Li, G.; Anderson, S. L.; Alexandrova, A. N.  J. Phys. Chem. Lett. 2022, 13, 11044-11050.

7.     Poths, P.; Vargas, S.; Sautet, P.; Alexandrova, A. N.  ACS Catal. 2024, 14, 5403-5415.

8.     Zhang, Z.; Gee, W.; Sautet, P; Alexandrova, A. N.  J. Am. Chem. Soc. 2024, 146, 16119-16127