Research Summary
Atomistic modeling approaches to study systems of relevance for advanced energy conversion technology. The majority of ongoing projects examine electrocatalytic systems, applying first principles modeling techniques to determine reaction mechanism and advance the design of electrode materials for fuel cells.Projects are also looking at the development of polymer electrolytes for lithium ion batteries, fossil fuel reforming and desulfurization, and biomass conversion to liquid fuels.
In the News
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Recent Publications
Effects of Redox Environment on Mobility of Single-Atom Catalysts (Silver/Copper) Supported on Titania
Asadi, S., Janik, M. J. & Alexopoulos, K., Jul 16 2025, In: Industrial and Engineering Chemistry Research. 64, 28, p. 14042-14053 12 p.Research output: Contribution to journal › Article › peer-review
Cation effects on CO2 reduction catalyzed by single-crystal and polycrystalline gold under well-defined mass transport conditions
Cui, Z., Wong, A. J. W., Janik, M. J. & Co, A. C., Feb 7 2025, In: Science Advances. 11, 6, eadr6465.Research output: Contribution to journal › Article › peer-review
Dynamic Variation of Ni and Pt Single Atom Oxidation States on CeO2Nanocubes during CO Oxidation
Eudy, K., Deo, S., Weber, Z. M., Janik, M. J. & Rioux, R. M., 2025, In: ACS Catalysis. 15, p. 16674-16689 16 p.Research output: Contribution to journal › Article › peer-review
Unimolecular and bimolecular reactions of organic intermediates on metal oxide catalysts: an update
Fung, V., Janik, M., Crossley, S., Chin, Y. H. C. & Savara, A., 2025, In: Catalysis Reviews - Science and Engineering. 67, 4, p. 1060-1125 66 p.Research output: Contribution to journal › Review article › peer-review
Determination of Site Occupancy in the M-Pd-Zn (M = Cu, Ag, and Au) γ-Brass Phase by CALculation of PHAse Diagrams Modeling and Rietveld Refinement
Gong, R., Dasgupta, A., Shang, S. L., He, H., Kirkham, M., Zimmerer, E. K., Canning, G. A., Janik, M. J., Rioux, R. M. & Liu, Z. K., Feb 3 2025, In: Inorganic chemistry. 64, 4, p. 1690-1701 12 p.Research output: Contribution to journal › Article › peer-review
Alkali and alkaline earth ion exchange affinity in ETS-10 toward aqueous lithium separation
Guo, W. K., Zhu, D. R., Zeszutek, G., Rosko, E., Janik, M. J. & Noh, G., Feb 1 2025, In: Microporous and Mesoporous Materials. 383, 113403.Research output: Contribution to journal › Article › peer-review
Hydride-mediated chemoselective C-H bond formation during benzoic acid hydrodeoxygenation on anatase TiO2
Hwang, M., Hu, J., Janik, M. J. & Alexopoulos, K., Mar 4 2025, In: Reaction Chemistry and Engineering. 10, 6, p. 1244-1258 15 p.Research output: Contribution to journal › Article › peer-review
Oxygen Vacancy and Adsorbed Hydride Formation on Metal-Substituted Anatase TiO2and Generalization Across Doped Metal Oxide Surfaces
Hwang, M., Janik, M. J. & Alexopoulos, K., Nov 6 2025, In: Energy and Fuels. 39, 44, p. 21511-21521 11 p.Research output: Contribution to journal › Article › peer-review
Clarifying cation control: Electrocatalysis mechanisms
Janik, M. J., Jan 2025, In: Nature Catalysis. 8, 1, p. 9-10 2 p.Research output: Contribution to journal › Comment/debate › peer-review
InPd3 and InPd2Cu Intermetallic Catalysts for Selective Hydrogenation Catalysis
Li, J., Gong, R., Roy, N., Liu, Z. K. & Janik, M. J., Mar 26 2025, In: Industrial and Engineering Chemistry Research. 64, 12, p. 6354-6363 10 p.Research output: Contribution to journal › Article › peer-review
A Markov chain Monte Carlo (MCMC) Bayesian inference approach to analyze apparent activation barriers and reaction orders from microreactor data
Nguyen, A., Canning, G. A., Rioux, R. M. & Janik, M. J., Nov 2025, In: Journal of Catalysis. 451, 116389.Research output: Contribution to journal › Article › peer-review
Alkali Cation Inhibition of Imidazolium-Mediated Electrochemical CO2 Reduction on Silver
Nkurunziza, F., Dongare, S., Chatterjee, S., Shah, B., Gautam, M., Muchharla, B., Kumar, B., Janik, M. J., Gurkan, B., Sacci, R. L. & Spurgeon, J. M., Mar 5 2025, In: Journal of the American Chemical Society. 147, 9, p. 7564-7577 14 p.Research output: Contribution to journal › Article › peer-review
Identifying Elementary Reaction Kinetics of Heterogeneous Catalytic Mechanisms Using Pseudorandom Binary Sequence-Induced Transients
Wang, R., Weber, Z., Janik, M. J., Rioux, R. M. & Armaou, A., Feb 7 2025, In: ACS Catalysis. 15, 3, p. 2677-2689 13 p.Research output: Contribution to journal › Article › peer-review
An efficient approach to compartmentalize double layer effects on kinetics of interfacial proton-electron transfer reactions
Agrawal, N., Wong, A. J. W., Maheshwari, S. & Janik, M. J., Feb 2024, In: Journal of Catalysis. 430, 115360.Research output: Contribution to journal › Article › peer-review
Preface to the First Edition
Asthagiri, A. & Janik, M. J., Dec 20 2024, In: RSC Catalysis Series. 48, p. ix-xResearch output: Contribution to journal › Editorial › peer-review