Our research in computational electrocatalysis focuses on developing fundamental understanding of atomistic mechanisms underlying activity, stability, and selectivity of water-splitting electrocatalysts. We are particularly interested in how structure, composition and dynamics of the electrode and electrical double layer affect catalytic properties. To this end, we are employing a variety of computational tools such as density-functional-theory based thermodynamics and molecular dynamics, electronic-structure and quantum-transport calculations. We are also utilizing the methods of machine learning to assist computational screening to identify promising catalytic materials.
Funding Sources: NSF CAREER
Representative publications
Evazzade I., Zagalskaya A. and Alexandrov V. “Revealing Elusive Intermediates of Platinum Cathodic Corrosion through DFT Simulations.”
The Journal of Physical Chemistry Letters 13, 3047–3052 (2022)
Zagalskaya A., Evazzade I. and Alexandrov V. “Ab Initio Thermodynamics and Kinetics of the Lattice Oxygen Evolution Reaction in Iridium Oxides.”
ACS Energy Letters 6, 1124-1133 (2021)
Czioska S., Boubnov A., Escalera-López D., Geppert J., Zagalskaya A., Röse P., Saraçi E., Alexandrov V., Krewer U., Cherevko S. and Grunwaldt J.D. “Increased Ir–Ir Interaction in Iridium Oxide during the Oxygen Evolution Reaction at High Potentials Probed by Operando Spectroscopy.”
ACS Catalysis 11,10043-10057 (2021)
Zagalskaya A. and Alexandrov V. “Role of defects in the interplay between adsorbate evolving and lattice oxygen mechanisms of the oxygen evolution reaction in RuO2 and IrO2.”
ACS Catalysis 10, 3650-3657 (2020)
Zagalskaya A. and Alexandrov V. “Mechanistic study of IrO2 dissolution during the electrocatalytic oxygen evolution reaction.”
The Journal of Physical Chemistry Letters 11, 2695-2700 (2020)
Klyukin K., Zagalskaya A. and Alexandrov V. “Role of dissolution intermediates in promoting oxygen evolution reaction at RuO2 (110) surface.”
The Journal of Physical Chemistry C 123, 22151-22157 (2019)