Alexander Mironenko

Dr. Alexander Mironenko is an Assistant Professor of Chemical & Biomolecular Engineering and Faculty Affiliate in Chemistry at the University of Illinois at Urbana-Champaign. His research focuses on computational catalysis and quantum chemistry, with a long-term goal of designing catalytic sites for sustainable chemical processes. He leads the Mironenko Virtual Catalysis and Quantum Chemistry Lab, which develops quantum mechanical methods to study heterogeneous catalyst mechanisms and materials. His work emphasizes catalyst stability, activity, and environmental impact.

Research Interests include computational modeling of catalytic systems, electronic structure analysis, and reaction mechanisms for sustainable energy applications. Key projects involve studying ReOx/SiO2 catalysts for methanol carbonylation, MoC electrocatalysts, and planar chiral metallopolymers for enantioselective separations. The lab’s multiscale approaches bridge quantum mechanics and coarse-grained simulations for practical catalyst design.

Recent achievements include a 2025 study on surface oxygen effects in α-MoC catalysts and a 2024 breakthrough on methanol carbonylation mechanisms. Collaborations with ACS Petroleum Research Fund and academic partners highlight his interdisciplinary impact. Advising Neil Tran (PhD student) and mentoring graduate teaching assistant Banhee reflect his commitment to student development. The lab’s cultural activities, like karaoke nights, foster teamwork alongside scientific rigor.

Publications span ACS Catalysis, JACS, and Reaction Chemistry & Engineering, with over 40 articles advancing computational catalysis. Ongoing work explores data-driven and physics-based methods for catalyst discovery, aiming to address global energy and sustainability challenges.