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
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
Tight-binding model describes frontier orbitals of non-fullerene acceptors
Jindal, V., Janik, M. J. & Milner, S. T., Jan 5 2024, In: Molecular Systems Design and Engineering. 9, 4, p. 382-398 17 p.Research output: Contribution to journal › Article › peer-review
High molecular weight crystalline PEO6-based polymer electrolytes for lithium-ion conduction—Effect of cellulose nanowhiskers
Ram, S. C. V., Deo, S., Zhan, P., Janik, M. J. & Maranas, J. K., 2024, (Accepted/In press) In: Journal of Polymer Science.Research output: Contribution to journal › Article › peer-review
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., Oct 17 2023, In: Energy and Environmental Science. 16, 12, p. 5916-5932 17 p.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
Cation Incorporation into Copper Oxide Lattice at Highly Oxidizing Potentials
Ostervold, L., Smerigan, A., Liu, M. J., Filardi, L. R., Vila, F. D., Perez-Aguilar, J. E., Hong, J., Tarpeh, W. A., Hoffman, A. S., Greenlee, L. F., Clark, E. L., Janik, M. J. & Bare, S. R., Oct 11 2023, In: ACS Applied Materials and Interfaces. 15, 40, p. 47025-47036 12 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
Combining Renewable Electricity and Renewable Carbon: Understanding Reaction Mechanisms of Biomass-Derived Furanic Compounds for Design of Catalytic Nanomaterials
Ramos, N. C., Manyé Ibáñez, M., Mittal, R., Janik, M. J. & Holewinski, A., Oct 3 2023, In: Accounts of Chemical Research. 56, 19, p. 2631-2641 11 p.Research output: Contribution to journal › Article › peer-review
Negative Dielectric Constant of Water at a Metal Interface
Tran, B., Zhou, Y., Janik, M. J. & Milner, S. T., Dec 15 2023, In: Physical review letters. 131, 24, 248001.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