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
Research Keywords
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Recent Publications
Deconvoluting charge-transfer, mass transfer, and ohmic resistances in phosphonic acid-sulfonic acid ionomer binders used in electrochemical hydrogen pumps
Arunagiri, K., Wong, A. J. W., Briceno-Mena, L., Elsayed, H. M. G. H., Romagnoli, J. A., Janik, M. J. & Arges, C. G., 2023, (Accepted/In press) In: Energy and Environmental Science.Research output: Contribution to journal › Article › peer-review
Toward Understanding and Controlling Organic Reactions on Metal Oxide Catalysts
Fung, V., Janik, M., Crossley, S., Chin, Y. H. C. & Savara, A., Jul 20 2023, In: Journal of Physical Chemistry C. 127, 28, p. 13451-13465 15 p.Research output: Contribution to journal › Review article › peer-review
Active-site isolation in intermetallics enables precise identification of elementary reaction kinetics during olefin hydrogenation
He, H., Canning, G. A., Nguyen, A., Dasgupta, A., Meyer, R. J., Rioux, R. M. & Janik, M. J., Jul 2023, In: Nature Catalysis. 6, 7, p. 596-605 10 p.Research output: Contribution to journal › Article › peer-review
Identifying the Local Atomic Environment of the “Cu3+” State in Alkaline Electrochemical Systems
Ostervold, L., Daneshpour, R., Facchinei, M., Tran, B., Wetherington, M., Alexopoulos, K., Greenlee, L. & Janik, M. J., Jun 14 2023, In: ACS Applied Materials and Interfaces. 15, 23, p. 27878-27892 15 p.Research output: Contribution to journal › Article › peer-review
Stabilization of Dinuclear Rhodium and Iridium Clusters on Layered Titanate and Niobate Supports
Uppuluri, R., Hwang, S., Maheshwari, S., Zhao, P., Gray, J. L., Rosas, A. S., Yennawar, H. P., Fan, X., Janik, M. J. & Mallouk, T. E., Jan 23 2023, In: Inorganic chemistry. 62, 3, p. 1113-1121 9 p.Research output: Contribution to journal › Article › peer-review
Investigating the electrocatalytic reduction of 2,4,6-tri-nitro-toluene (TNT) using density functional theory methods
Wong, A. J. W., Miller, J. L., Perdue, B. & Janik, M. J., May 25 2023, In: Green Chemistry. 25, 13, p. 5097-5112 16 p.Research output: Contribution to journal › Article › peer-review
Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity
Dasgupta, A., He, H., Gong, R., Shang, S. L., Zimmerer, E. K., Meyer, R. J., Liu, Z. K., Janik, M. J. & Rioux, R. M., May 2022, In: Nature Chemistry. 14, 5, p. 523-529 7 p.Research output: Contribution to journal › Article › peer-review
Corrigendum to “Reaction paths for hydrodeoxygenation of furfuryl alcohol at TiO2/Pd interfaces” [J. Catal. 377 (2019) 28–40] (Journal of Catalysis (2019) 377 (28–40), (S0021951719303161), (10.1016/j.jcat.2019.07.012))
Deo, S., Medlin, W., Nikolla, E. & Janik, M. J., Jan 2022, In: Journal of Catalysis. 405, p. 653-655 3 p.Research output: Contribution to journal › Comment/debate › peer-review
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts
Gong, R., Shang, S. L., Sun, H., Janik, M. J. & Liu, Z. K., Dec 2022, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 79, 102491.Research output: Contribution to journal › Article › peer-review
ATR-SEIRAS Investigation of the Electro-oxidation Mechanism of Biomass-Derived C5Furanics on Platinum Electrodes
Hasse, J. C., Agrawal, N., Janik, M. J. & Holewinski, A., Apr 28 2022, In: Journal of Physical Chemistry C. 126, 16, p. 7054-7065 12 p.Research output: Contribution to journal › Article › peer-review
Hydrogen Activation and Spillover on Anatase TiO2-Supported Ag Single-Atom Catalysts
Hu, J., Kim, E. M., Janik, M. J. & Alexopoulos, K., May 5 2022, In: Journal of Physical Chemistry C. 126, 17, p. 7482-7491 10 p.Research output: Contribution to journal › Article › peer-review
Evolution of multiple spillover hydrogen species on anatase titanium dioxide
Liu, K., Hou, G., Gao, P., Nie, X., Bai, S., Janik, M. J. & Zhang, Z. C., Dec 21 2022, In: Cell Reports Physical Science. 3, 12, 101190.Research output: Contribution to journal › Article › peer-review
Ultra-low voltage bipolar hydrogen production from biomass-derived aldehydes and water in membrane-less electrolyzers
Liu, H., Agrawal, N., Ganguly, A., Chen, Y., Lee, J., Yu, J., Huang, W., Mba Wright, M., Janik, M. J. & Li, W., Aug 12 2022, In: Energy and Environmental Science. 15, 10, p. 4175-4189 15 p.Research output: Contribution to journal › Article › peer-review
Water acting as a catalytic promoter for electron-proton transfer in the Pt single atom catalyzed environmental reduction reactions
Liu, K., Badamdorj, B., Yang, F., Janik, M. J. & Antonietti, M., Nov 5 2022, In: Applied Catalysis B: Environmental. 316, 121641.Research output: Contribution to journal › Article › peer-review
The Fe2O3(0001) Surface under Electroreduction Conditions: A DFT Study of L-Cysteine Adsorption
Maheshwari, S., Li, Y. & Janik, M. J., Jun 2022, In: Journal of the Electrochemical Society. 169, 6, 064513.Research output: Contribution to journal › Article › peer-review