(2iv) Computational Design of Materials for Energy Conversion and Storage

The urgent need for clean and sustainable energy has driven the development of electrochemical energy technologies, including fuel cells, batteries, and electrolyzers, which are poised to dominate the future energy economy. However, these technologies require efficient and economically feasible catalysts to enable large-scale use. According to predictions, the US will need 120 gigawatts of energy storage by 2050, with 80% of electricity coming from renewable sources. My research program focuses on the development of efficient catalysts for electrocatalytic processes that are vital in achieving these targets and driving the transition to a sustainable energy economy. The achievement of maximum efficiency in catalysts is contingent upon satisfying three vital criteria, namely stability, activity, and selectivity. These factors play an integral role in the design, optimization, and performance of catalysts.

Building on my research expertise in the implementation and application of theoretical/modeling approaches, such as density functional theory, ab initio molecular dynamics, and classical force field approaches, I intend to investigate the properties of electrochemical interfaces for energy conversion and storage. Specifically, I will tackle the following questions:

1. Fundamental understanding of structure-activity-stability relationships for water splitting electrocatalysts.
2. The role of electric double layer structure and electrolyte effects in aqueous electrolysis.
3. Controlling the selectivity in competing electrochemical reactions.
4. Co-design of materials and operating conditions for optimal performance.

Related Publications:

1. A. Zagalskaya#, P. Chaudhary#, V. Alexandrov “Corrosion of Electrochemical Energy Materials: Stability Analyses Beyond Pourbaix Diagrams”, The Journal of Physical Chemistry C, 2023.
2. Evazzade#, A. Zagalskaya#, V. Alexandrov “On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO2 and IrO2”, ChemCatChem 2022, 14(21), e20220.
3. A. Zagalskaya#, I. Evazzade#, V. Alexandrov “Ab Initio Thermodynamics and Kinetics of the Lattice Oxygen Evolution Reaction in Iridium Oxides”, ACS Energy Letters 2021, 6, 1124-113.
4. A. Zagalskaya, V. Alexandrov “Mechanistic Study of IrO2 Dissolution During Electrocatalytic Oxygen Evolution Reaction”, The Journal of Physical Chemistry Letters 2020, 11(7), 2695-2700.
5. A. Zagalskaya, V. Alexandrov “Role of Defects in the Interplay between Adsorbate Evolving and Lattice Oxygen Mechanisms of Oxygen Evolution Reaction in RuO2 and IrO2”, ACS Catalysis 2020, 10, 3650-3657.
6. K. Klyukin, A. Zagalskaya, V. Alexandrov “Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO2(110) Surface”, The Journal of Physical Chemistry C 2019, 123, 36,22151-221.

Teaching Interests:

My teaching philosophy focuses on creating an environment where students feel motivated, empowered, and inspired to learn. A teacher's role is not limited to imparting knowledge, but also to cultivating critical thinking skills and intellectual curiosity. By providing a safe and inclusive classroom where students feel comfortable expressing their ideas and asking questions, I aim to foster an environment where students can explore their passions and develop their potential.

Based on my background, I am qualified to teach both the undergraduate and graduate courses in the areas of materials science, physical chemistry and chemical engineering. I would also like to develop the courses that draw from my research program: (1) Computational Material Science and (2) a graduate-level course in Heterogeneous Catalysis, that is highly relevant to modern materials/chemical engineering with the application in energy sector.