Alex Mironenko

 Alex Mironenko
Alex Mironenko
  • Assistant Professor
(217) 244-8458
209B Roger Adams Laboratory

Develops theoretical methods to facilitate high-fidelity computational predictions of heterogeneous catalysts and reaction mechanisms for renewable energy and chemicals production, using principles of quantum mechanics.

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Dr. Mironenko joined the University of Illinois Department of Chemical and Biomolecular Engineering in 2020 as an assistant professor. After obtaining his Ph.D. degree in 2018 from the University of Delaware, he joined the Voth group at the University of Chicago as a Kadanoff-Rice Postdoctoral Fellow. He is working on developing bottom-up approaches to constructing reactive force fields. At the University of Delaware, he worked on multiscale modeling of chemical reactions on heterogeneous catalyst surfaces for chemicals production from renewable, biomass-derived feedstocks. Two key Ph.D. accomplishments include (1) the discovery of a trifunctional reaction mechanism of furfural conversion to the platform chemical 2-methyl furan on reducible metal oxide catalysts and (2) the development of a hybrid-type, DFT+U-inspired, nonempirical density functional that holds promise to improve predictions of energetics, geometries, and surface reactivities of molecules, metals, and metal oxides at low extra computational cost.


  • Kadanoff-Rice Postdoctoral Scholar, Department of Chemistry, University of Chicago, 2018-2020
  • PhD Chemical Engineering, University of Delaware, 2018
  • MS Chemical Engineering, University of Kansas, 2012
  • Diploma of Engineer, Chemical Engineering, Omsk F.M. Dostoevsky State University, Russia, 2009

Research Interests

  • Quantum Mechanics
  • Chemical Production
  • Renewable Energy
  • Reaction Mechanisms
  • Heterogeneous Catalysts
  • Theoretical Methods

Research Statement

Mironenko's research focuses on developing comprehensive theoretical models of a catalytic site and its surrounding environment using novel methods, based on principles of quantum mechanics.

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Selected Articles in Journals

  • Goulas, K. A.*; Mironenko, A. V.*; Jenness, G. R.; Mazal, T.; and Vlachos, D. G. Fundamentals of C-O Bond Activation on Metal Oxide Catalysts. Nature Catalysis, 2019, 2, 269-276 *Equal contribution
  • Mironenko, A. V.; Vlachos, D. G. Conjugation-Driven Reverse Mars-van Krevelen-Type Radical Mechanism for Low-Temperature C-O Bond Activation. Journal of the American Chemical Society, 2016, 138(26), 8104-8113
  • Luo, J.*; Yun H.*; Mironenko, A. V.*; Goulas, K.; Lee, J. D.; Monai, M.; Wang, C.; Vorotnikov, V.; Murray,C. B.; Vlachos, D. G.; Fornasiero, P.; and Gorte, R. G. Mechanisms for High Selectivity in theHydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals. ACS Catalysis, 2016, 6 (7), 4095-4104 *Equal contribution
  • Mironenko, A. V.; Gilkey, M. J.; Panagiotopoulou, P.; Facas, G.; Vlachos, D. G.; and Xu, B. Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts. The Journal of Physical Chemistry C, 2015, 119(11), 6075-6085
  • Wang, C.; Mironenko, A. V.; Raizada A.; Chen, T.; Mao, X.; Padmanabhan, A.; Vlachos, D. G.; Gorte, R. J.; and Vohs, J. M. Mechanistic Study of the Direct Hydrodeoxygenation of m-Cresol over WOx-decorated Pt/C Catalysts. ACS Catalysis, 2018, 8(9), 7749-7759
  • Lansford, J. L.; Mironenko, A. V.; and Vlachos, D. G. Scaling Relationships and Theory for Vibrational Frequencies of Adsorbates on Transition Metal Surfaces. Nature Communications, 2017, 8(1), 1842
  • Gilkey, M. J.; Mironenko, A. V.; Vlachos, D. G.; Xu, B. Adipic Acid Production via Metal-Free Selective Hydrogenolysis of Biomass-Derived Tetrahydrofuran-2,5-Dicarboxylic Acid. ACS Catalysis, 2017, 7, 6619-6634
  • Gilkey, M. J.; Mironenko, A. V.; Yang, L.; Vlachos, D. G.; Xu, B. Insights into the Ring Opening of Biomass-Derived Furanics over Carbon-Supported Ruthenium. ChemSusChem, 2016, 9(21), 3113-3121
  • Gilkey, M. J.; Panagiotopoulou, P.; Mironenko, A. V.; Jenness, G. R.; Vlachos, D. G.; and Xu, B. Mechanistic Insights into Metal-Lewis Acid Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran. ACS Catalysis, 2015, 5(7), 3988-3994


  • Allan P. Colburn Outstanding Dissertation Prize in Mathematical and Engineering Sciences (2019)
  • Kadanoff-Rice Postdoctoral Fellowship (2018-2020)
  • William Fulbright Fellowship, Master’s Program at the University of Kansas (2010-2012)
  • Saurabh A. Palkar Graduate Award for Mentoring (2018)
  • Achievement Award, Energy Frontier Research Center, Catalysis Center for Energy Innovation, “for theoretical insights into complex reaction mechanisms of biomass upgrade” (2016)
  • AIChE Catalysis and Reaction Engineering Division Travel Award (2016)
  • Theodore A. Koch Award (Catalysis Club of Philadelphia) to attend the Car-Parrinello Molecular Dynamics Conference at University of Chicago (2016)
  • Richard J. Kokes Award for the 24th North American Catalysis Society meeting (2015)
  • FOMMS Travel Award for the Conference on Foundations of Molecular Modeling and Simulation (2014)

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