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
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
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
Preface to the Second Edition
Asthagiri, A. & Janik, M., Dec 20 2024, In: RSC Catalysis Series. 48, p. VII-VIIIResearch output: Contribution to journal › Editorial › peer-review
Negative Reaction Order for CO during CO2 Electroreduction on Au
Cui, Z., Wong, A. J. W., Janik, M. J. & Co, A. C., Aug 28 2024, In: Journal of the American Chemical Society. 146, 34, p. 23872-23880 9 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., 2024, (Accepted/In press) In: Catalysis Reviews - Science and Engineering.Research output: Contribution to journal › Review article › peer-review
Quantifying the Affinity Difference between Lithium and Close Identity Ions Using ETS-10 Titanosilicate
Guo, W. K., Rosko, E., Zeszutek, G., DeVore, U., Zhang, X., Janik, M. J. & Noh, G., Apr 10 2024, In: Industrial and Engineering Chemistry Research. 63, 14, p. 6325-6332 8 p.Research output: Contribution to journal › Article › peer-review
WIP: Chemical Engineering Faculty Attitudes Towards Evidence-based Instruction Practices and Growth Mindset
Hillsley, M. V., High, K. A., Velegol, S. B., Janik, M. J. & Brown, J. S., Jun 23 2024, In: ASEE Annual Conference and Exposition, Conference Proceedings.Research output: Contribution to journal › Conference 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
Tight-binding model predicts exciton energetics and structure for photovoltaic molecules
Jindal, V., Aldahdooh, M. K. R., Gomez, E. D., Janik, M. J. & Milner, S. T., May 10 2024, In: Physical Chemistry Chemical Physics. 26, 21, p. 15472-15483 12 p.Research output: Contribution to journal › Article › peer-review
Improved Selectivity and Stability in Methane Dry Reforming by Atomic Layer Deposition on Ni-CeO2-ZrO2/Al2O3 Catalysts
Lucas, J., Padmanabha Naveen, N. S., Janik, M. J., Alexopoulos, K., Noh, G., Aireddy, D., Ding, K., Dorman, J. A. & Dooley, K. M., Jun 21 2024, In: ACS Catalysis. 14, 12, p. 9115-9133 19 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., Jun 1 2024, In: Journal of Polymer Science. 62, 11, p. 2288-2300 13 p.Research output: Contribution to journal › Article › peer-review
Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facets
Sharma, U., Nguyen, A., Kitchin, J. R., Ulissi, Z. W. & Janik, M. J., Dec 2024, In: Journal of Catalysis. 440, 115795.Research output: Contribution to journal › Article › peer-review