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
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., 2021, (Accepted/In press) In: Journal of Catalysis.Research output: Contribution to journal › Comment/debate › peer-review
Predicting an optimal oxide/metal catalytic interface for hydrodeoxygenation chemistry of biomass derivatives
Deo, S. & Janik, M. J., Aug 21 2021, In: Catalysis Science and Technology. 11, 16, p. 5606-5618 13 p.Research output: Contribution to journal › Article › peer-review
Ring-opening and hydrodenitrogenation of indole under hydrothermal conditions over Ni, Pt, Ru, and Ni-Ru bimetallic catalysts
Guo, Y., He, H., Liu, X., Chen, Z., Rioux, R. M., Janik, M. J. & Savage, P. E., Feb 15 2021, In: Chemical Engineering Journal. 406, 126853.Research output: Contribution to journal › Article › peer-review
Catalyst Design for Selective Hydrogenation of Benzene to Cyclohexene through Density Functional Theory and Microkinetic Modeling
He, H., Meyer, R. J., Rioux, R. M. & Janik, M. J., Oct 1 2021, In: ACS Catalysis. 11, 19, p. 11831-11842 12 p.Research output: Contribution to journal › Article › peer-review
Preface to the special issue honoring Chunshan Song: 2019 ACS George A. Olah award—A tribute to Professor Chunshan Song
Janik, M., Turaga, U., Fox, E. B. & Guo, X., Jul 1 2021, In: Catalysis Today. 371, p. 1-3 3 p.Research output: Contribution to journal › Editorial › peer-review
Computational Insights into the Hydrodeoxygenation of Phenolic Compounds over Pt-Fe Catalysts
Li, L., Nie, X., Chen, Y., Janik, M. J., Song, C. & Guo, X., Jul 8 2021, In: Journal of Physical Chemistry C. 125, 26, p. 14239-14252 14 p.Research output: Contribution to journal › Article › peer-review
Mechanistic Insight into the Hydrodeoxygenation of Hydroquinone over Au/ a-TiO2Catalyst
Nie, X., Wan, W., Zhang, Z., Chen, Y., Janik, M. J., Song, C. & Guo, X., Apr 1 2021, In: Journal of Physical Chemistry C. 125, 12, p. 6660-6672 13 p.Research output: Contribution to journal › Article › peer-review
Insights into the borohydride electrooxidation reaction on metallic nickel from operando FTIRS, on-line DEMS and DFT
Oshchepkov, A. G., Braesch, G., Rostamikia, G., Bonnefont, A., Janik, M. J., Chatenet, M. & Savinova, E. R., Sep 1 2021, In: Electrochimica Acta. 389, 138721.Research output: Contribution to journal › Article › peer-review
Synchronized C−H activations at proximate dinuclear Pd2+ sites on silicotungstate for oxidative C−C coupling
Ramineni, K., Liu, K., Zhang, C., Chen, X., Hou, G., Gao, P., Balaga, R., Marri, M. R., Yan, P., Guan, X., Xia, Z., Janik, M. J. & Zhang, Z. C., Mar 19 2021, In: ACS Catalysis. 11, 6, p. 3455-3465 11 p.Research output: Contribution to journal › Article › peer-review
Polaron hopping barriers and rates in semiconducting polymers
Bombile, J. H., Shetty, S., Janik, M. J. & Milner, S. T., Feb 19 2020, In: Physical chemistry chemical physics : PCCP. 22, 7, p. 4032-4042 11 p.Research output: Contribution to journal › Article › peer-review