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Research Output 2003 2020

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2020

Influence of metal nuclearity and physicochemical properties of ceria on the oxidation of carbon monoxide

Wang, L., Deo, S., Dooley, K., Janik, M. J. & Rioux, R. M., Jun 2020, In : Chinese Journal of Catalysis. 41, 6, p. 951-962 12 p.

Research output: Contribution to journalArticle

Cerium compounds
Carbon Monoxide
Carbon monoxide
Metals
Oxidation
2019
1 Citation (Scopus)

Comparative computational study of CO 2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content

Nie, X., Wang, H., Liang, Z., Yu, Z., Zhang, J., Janik, M. J., Guo, X. & Song, C., Jan 2019, In : Journal of CO2 Utilization. 29, p. 179-195 17 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Hydrogenation
Metals
catalyst
Catalysts

Competitive Hydrogenation between Linear Alkenes and Aromatics on Close-Packed Late Transition Metal Surfaces

He, H., Dasgupta, A., Rioux, Jr., R. M., Meyer, R. J. & Janik, M. J., Apr 4 2019, In : Journal of Physical Chemistry C. 123, 13, p. 8370-8378 9 p.

Research output: Contribution to journalArticle

Alkenes
Benzene
alkenes
Olefins
Hydrogenation

Defect-mediated selective hydrogenation of nitroarenes on nanostructured WS2

Sun, Y., Darling, A. J., Li, Y., Fujisawa, K., Holder, C. F., Liu, H., Janik, M. J., Terrones, M. & Schaak, R. E., Jan 1 2019, In : Chemical Science. 10, 44, p. 10310-10317 8 p.

Research output: Contribution to journalArticle

Open Access
Hydrogenation
Transition metals
Sulfur
Functional groups
Vacancies
3 Citations (Scopus)

Density functional theory study of furfural electrochemical oxidation on the Pt (1 1 1) surface

Gong, L., Agrawal, N., Roman, A., Holewinski, A. & Janik, M. J., May 1 2019, In : Journal of Catalysis. 373, p. 322-335 14 p.

Research output: Contribution to journalArticle

Furaldehyde
Furfural
electrochemical oxidation
Electrochemical oxidation
Density functional theory
3 Citations (Scopus)

Elementary kinetics of nitrogen electroreduction on Fe surfaces

Maheshwari, S., Rostamikia, G. & Janik, M. J., Jan 28 2019, In : Journal of Chemical Physics. 150, 4, 041708.

Research output: Contribution to journalArticle

Density functional theory
Nitrogen
nitrogen
Kinetics
kinetics
4 Citations (Scopus)

Elementary kinetics of nitrogen electroreduction to ammonia on late transition metals

Rostamikia, G., Maheshwari, S. & Janik, M. J., Jan 1 2019, In : Catalysis Science and Technology. 9, 1, p. 174-181 8 p.

Research output: Contribution to journalArticle

Ammonia
Transition metals
Nitrogen
Kinetics
Chemical activation

Energetics of exciton binding and dissociation in polythiophenes: A tight binding approach

Bombile, J. H., Janik, M. J. & Milner, S. T., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 22, p. 11999-12011 13 p.

Research output: Contribution to journalArticle

excitons
dissociation
Binding energy
Electrons
binding energy

Insight into the Oxidation Mechanism of Furanic Compounds on Pt(111)

Mark, L. O., Agrawal, N., Román, A. M., Holewinski, A., Janik, M. J. & Medlin, J. W., Dec 6 2019, In : ACS Catalysis. 9, 12, p. 11360-11370 11 p.

Research output: Contribution to journalArticle

Oxidation
Alcohols
Oxygen
Density functional theory
Electron energy loss spectroscopy

Nickel Metal Nanoparticles as Anode Electrocatalysts for Highly Efficient Direct Borohydride Fuel Cells

Oshchepkov, A. G., Braesch, G., Ould-Amara, S., Rostamikia, G., Maranzana, G., Bonnefont, A., Papaefthimiou, V., Janik, M. J., Chatenet, M. & Savinova, E. R., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8520-8528 9 p.

Research output: Contribution to journalArticle

Direct borohydride fuel cells (DBFC)
Metal nanoparticles
Electrocatalysts
Nickel
Borohydrides

Rapid screening of ternary rare-earth – Transition metal catalysts for dry reforming of methane and characterization of final structures

Jiang, C., Akkullu, M. R., Li, B., Davila, J. C., Janik, M. J. & Dooley, K. M., Sep 2019, In : Journal of Catalysis. 377, p. 332-342 11 p.

Research output: Contribution to journalArticle

Methane
Reforming reactions
Rare earths
Transition metals
Screening

Reaction paths for hydrodeoxygenation of furfuryl alcohol at TiO2/Pd interfaces

Deo, S., Medlin, W., Nikolla, E. & Janik, M. J., Sep 1 2019, In : Journal of Catalysis. 377, p. 28-40 13 p.

Research output: Contribution to journalArticle

furfuryl alcohol
Oxides
Hydrogenation
Alcohols
selectivity
2 Citations (Scopus)

Thermal Fluctuations Lead to Cumulative Disorder and Enhance Charge Transport in Conjugated Polymers

Zhang, W., Bombile, J. H., Weisen, A. R., Xie, R., Colby, R. H., Janik, M. J., Milner, S. T. & Gomez, E. D., Jan 1 2019, In : Macromolecular Rapid Communications. 40, 15, 1900134.

Research output: Contribution to journalArticle

Conjugated polymers
Charge transfer
Thiophenes
Thiophene
Crystal lattices
2 Citations (Scopus)

Uniform Pd 0.33 Ir 0.67 nanoparticles supported on nitrogen-doped carbon with remarkable activity toward the alkaline hydrogen oxidation reaction

Cong, Y., McCrum, I. T., Gao, X., Lv, Y., Miao, S., Shao, Z., Yi, B., Yu, H., Janik, M. J. & Song, Y., Jan 1 2019, In : Journal of Materials Chemistry A. 7, 7, p. 3161-3169 9 p.

Research output: Contribution to journalArticle

Hydrogen
Nitrogen
Carbon
Electrocatalysts
Nanoparticles
2018
22 Citations (Scopus)

Activity and Selectivity Control in CO2 Electroreduction to Multicarbon Products over CuOx Catalysts via Electrolyte Design

Gao, D., McCrum, I. T., Deo, S., Choi, Y. W., Scholten, F., Wan, W., Chen, J. G., Janik, M. J. & Roldan Cuenya, B., Nov 2 2018, In : ACS Catalysis. 8, 11, p. 10012-10020 9 p.

Research output: Contribution to journalArticle

Electrolytes
Alkali Metals
Reaction intermediates
Catalysts
Alkali metals
7 Citations (Scopus)

Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO2 Catalysts: The Effects of Cluster Size and Metal-Support Interaction from DFT

Wan, W., Nie, X., Janik, M. J., Song, C. & Guo, X., Aug 9 2018, In : Journal of Physical Chemistry C. 122, 31, p. 17895-17916 22 p.

Research output: Contribution to journalArticle

Density functional theory
Hydrogen
Metals
dissociation
density functional theory
2 Citations (Scopus)

A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3)

Jonayat, A. S. M., Kramer, A., Bignardi, L., Lacovig, P., Lizzit, S., Van Duin, A. C. T., Batzill, M. & Janik, M. J., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 10, p. 7073-7081 9 p.

Research output: Contribution to journalArticle

Aluminum Oxide
mixed oxides
Oxides
metal oxides
aluminum oxides
2 Citations (Scopus)

Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems

Liang, T., Antony, A. C., Akhade, S. A., Janik, M. J. & Sinnott, S. B., Jan 18 2018, In : Journal of Physical Chemistry A. 122, 2, p. 631-638 8 p.

Research output: Contribution to journalArticle

Electronegativity
field theory (physics)
Electrolytes
Electrodes
electrodes
9 Citations (Scopus)

BCC-Phased PdCu Alloy as a Highly Active Electrocatalyst for Hydrogen Oxidation in Alkaline Electrolytes

Qiu, Y., Xin, L., Li, Y., McCrum, I. T., Guo, F., Ma, T., Ren, Y., Liu, Q., Zhou, L., Gu, S., Janik, M. J. & Li, W., Dec 5 2018, In : Journal of the American Chemical Society. 140, 48, p. 16580-16588 9 p.

Research output: Contribution to journalArticle

Electrocatalysts
Electrolytes
Hydrogen
Electrodes
Oxidation
124 Citations (Scopus)

Catalysts for nitrogen reduction to ammonia

Foster, S. L., Bakovic, S. I. P., Duda, R. D., Maheshwari, S., Milton, R. D., Minteer, S. D., Janik, M. J., Renner, J. N. & Greenlee, L. F., Jul 1 2018, In : Nature Catalysis. 1, 7, p. 490-500 11 p.

Research output: Contribution to journalArticle

Ammonia
Nitrogen
Catalysts
Nitrogenase
Electrocatalysts
2 Citations (Scopus)

Discovery of Descriptors for Stable Monolayer Oxide Coatings through Machine Learning

Jonayat, A. S. M., Van Duin, A. C. T. & Janik, M. J., Nov 26 2018, In : ACS Applied Energy Materials. 1, 11, p. 6217-6226 10 p.

Research output: Contribution to journalArticle

Oxides
Learning systems
Monolayers
Coatings
Metals
10 Citations (Scopus)

Effect of Step Density and Orientation on the Apparent pH Dependence of Hydrogen and Hydroxide Adsorption on Stepped Platinum Surfaces

McCrum, I. T., Chen, X., Schwarz, K. A., Janik, M. J. & Koper, M. T. M., Jul 26 2018, In : Journal of Physical Chemistry C. 122, 29, p. 16756-16764 9 p.

Research output: Contribution to journalArticle

Platinum
hydroxides
Cations
Hydrogen
platinum
14 Citations (Scopus)

Evaluating differences in the active-site electronics of supported Au nanoparticle catalysts using Hammett and DFT studies

Kumar, G., Tibbitts, L., Newell, J., Panthi, B., Mukhopadhyay, A., Rioux, R. M., Pursell, C. J., Janik, M. & Chandler, B. D., Mar 1 2018, In : Nature Chemistry. 10, 3, p. 268-274 7 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Electronic equipment
Metals
Oxides
Nanoparticles
18 Citations (Scopus)

Existence of an Electrochemically Inert CO Population on Cu Electrodes in Alkaline pH

Gunathunge, C. M., Ovalle, V. J., Li, Y., Janik, M. J. & Waegele, M. M., Aug 3 2018, In : ACS Catalysis. 8, 8, p. 7507-7516 10 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Electrodes
Electrolytes
Hydrogenation
Density functional theory
32 Citations (Scopus)

Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning

O'Connor, N. J., Jonayat, A. S. M., Janik, M. J. & Senftle, T. P., Jul 1 2018, In : Nature Catalysis. 1, 7, p. 531-539 9 p.

Research output: Contribution to journalArticle

Oxides
Density functional theory
Metals
Learning
Atoms
2 Citations (Scopus)

Mechanistic roles of catalyst surface coating in nitrobenzene selective reduction: A first-principles study

Gong, L., Mu, Y. & Janik, M. J., Nov 15 2018, In : Applied Catalysis B: Environmental. 236, p. 509-517 9 p.

Research output: Contribution to journalArticle

Nitrobenzene
coating
catalyst
Coatings
Catalysts
28 Citations (Scopus)

Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-Cu Bimetallic Catalysts in CO2 Hydrogenation to Methanol

Nie, X., Jiang, X., Wang, H., Luo, W., Janik, M. J., Chen, Y., Guo, X. & Song, C., Jun 1 2018, In : ACS Catalysis. 8, 6, p. 4873-4892 20 p.

Research output: Contribution to journalArticle

Hydrogenation
Methanol
Catalysts
Water
Kinetics
20 Citations (Scopus)

Multicomponent Catalysts: Limitations and Prospects

Kumar, G., Nikolla, E., Linic, S., Medlin, J. W. & Janik, M. J., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 3202-3208 7 p.

Research output: Contribution to journalArticle

Catalysts
Catalyst selectivity
Electron transitions
Electron energy levels
Catalysis
2 Citations (Scopus)

Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO 2 Polymorphs Using ab Initio Thermodynamics

Jonayat, A. S. M., Chen, S., Van Duin, A. & Janik, M. J., Oct 2 2018, In : Langmuir. 34, 39, p. 11685-11694 10 p.

Research output: Contribution to journalArticle

Polymorphism
Oxides
Monolayers
Thermodynamics
metal oxides
7 Citations (Scopus)
Platinum
Ammonium Compounds
Density functional theory
Cations
Positive ions
3 Citations (Scopus)

Rare Earth/Transition Metal Oxides for Syngas Tar Reforming: A Model Compound Study

Lee, J., Li, R., Janik, M. J. & Dooley, K. M., May 9 2018, In : Industrial and Engineering Chemistry Research. 57, 18, p. 6131-6140 10 p.

Research output: Contribution to journalArticle

Tars
Tar
Reforming reactions
Oxides
Rare earths
13 Citations (Scopus)

The anti-sintering catalysts: Fe–Co–Zr polymetallic fibers for CO2 hydrogenation to C2 = –C4 = –rich hydrocarbons

Li, W., Zhang, A., Jiang, X., Janik, M. J., Qiu, J., Liu, Z., Guo, X. & Song, C., Jan 2018, In : Journal of CO2 Utilization. 23, p. 219-225 7 p.

Research output: Contribution to journalArticle

Hydrocarbons
Hydrogenation
Sintering
catalyst
hydrocarbon
2 Citations (Scopus)

Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces

Kumar, G., Van Cleve, T., Park, J., Van Duin, A., Medlin, J. W. & Janik, M. J., Jun 5 2018, In : Langmuir. 34, 22, p. 6346-6357 12 p.

Research output: Contribution to journalArticle

Chemical potential
Self assembled monolayers
Carbon Monoxide
Sulfhydryl Compounds
thiols
6 Citations (Scopus)

Using Brønsted-Evans-Polanyi relations to predict electrode potential-dependent activation energies

Akhade, S. A., Nidzyn, R. M., Rostamikia, G. & Janik, M. J., Aug 15 2018, In : Catalysis Today. 312, p. 82-91 10 p.

Research output: Contribution to journalArticle

Activation energy
Electrodes
Hydrogenation
Transition metals
Protons
2017
4 Citations (Scopus)
Oxides
metal oxides
Monolayers
Metals
Thermodynamics
15 Citations (Scopus)

A simple method to approximate electrode potential-dependent activation energies using density functional theory

Akhade, S. A., Bernstein, N. J., Esopi, M. R., Regula, M. J. & Janik, M. J., Jun 15 2017, In : Catalysis Today. 288, p. 63-73 11 p.

Research output: Contribution to journalArticle

Density functional theory
Activation energy
Ions
Electrodes
Chemical potential
4 Citations (Scopus)

Charge optimized many body (COMB) potentials for Pt and Au

Antony, A. C., Akhade, S. A., Lu, Z., Liang, T., Janik, M. J., Phillpot, S. R. & Sinnott, S. B., Apr 28 2017, In : Journal of Physics Condensed Matter. 29, 22, 225901.

Research output: Contribution to journalArticle

Surface diffusion
Energy barriers
Stacking faults
Elastic constants
Parameterization
58 Citations (Scopus)

Co-adsorption of Cations as the Cause of the Apparent pH Dependence of Hydrogen Adsorption on a Stepped Platinum Single-Crystal Electrode

Chen, X., McCrum, I. T., Schwarz, K. A., Janik, M. J. & Koper, M. T. M., Nov 20 2017, In : Angewandte Chemie - International Edition. 56, 47, p. 15025-15029 5 p.

Research output: Contribution to journalArticle

Platinum
Cations
Hydrogen
Positive ions
Alkalies
2 Citations (Scopus)

Determination of Bulk and Surface Atomic Arrangement in Ni-Zn γ-Brass Phase at Different Ni to Zn Ratios

Spanjers, C. S., Dasgupta, A., Kirkham, M., Burger, B. A., Kumar, G., Janik, M. J. & Rioux, R. M., Jan 24 2017, In : Chemistry of Materials. 29, 2, p. 504-512 9 p.

Research output: Contribution to journalArticle

Brass
Atoms
Neutron diffraction
Density functional theory
Crystal structure
6 Citations (Scopus)

Electrocatalyst Design for Direct Borohydride Oxidation Guided by First Principles

Rostamikia, G., Patel, R. J., Merino-Jimenez, I., Hickner, M. & Janik, M. J., Feb 9 2017, In : Journal of Physical Chemistry C. 121, 5, p. 2872-2881 10 p.

Research output: Contribution to journalArticle

Borohydrides
borohydrides
electrocatalysts
Electrocatalysts
Oxidation
25 Citations (Scopus)

Facile fabrication of ordered mesoporous graphitic carbon nitride for RhB photocatalytic degradation

Luo, L., Zhang, A., Janik, M. J., Li, K., Song, C. & Guo, X., Feb 28 2017, In : Applied Surface Science. 396, p. 78-84 7 p.

Research output: Contribution to journalArticle

Melamine
Carbon nitride
Fabrication
Degradation
Energy gap
27 Citations (Scopus)

Facile preparation of magnetic mesoporous Fe 3 O 4 /C/Cu composites as high performance Fenton-like catalysts

Li, K., Zhao, Y., Janik, M. J., Song, C. & Guo, X., Feb 28 2017, In : Applied Surface Science. 396, p. 1383-1392 10 p.

Research output: Contribution to journalArticle

catalysts
preparation
Tartrates
Catalysts
composite materials
11 Citations (Scopus)
Interfacial energy
surface energy
Platinum
Thermodynamics
Nanoparticles
1 Citation (Scopus)

Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti-O-(C, Si, Ge) Complexes

Spanjers, C. S., Guillo, P., Tilley, T. D., Janik, M. J. & Rioux, R. M., Jan 12 2017, In : Journal of Physical Chemistry A. 121, 1, p. 162-167 6 p.

Research output: Contribution to journalArticle

X ray absorption
Transition metals
transition metals
x rays
Structural optimization
10 Citations (Scopus)

Inorganic salt-assisted fabrication of graphitic carbon nitride with enhanced photocatalytic degradation of Rhodamine B

Luo, L., Zhang, A., Janik, M. J., Li, K., Song, C. & Guo, X., Feb 1 2017, In : Materials Letters. 188, p. 130-133 4 p.

Research output: Contribution to journalArticle

rhodamine B
Melamine
carbon nitrides
Carbon nitride
Nanosheets
20 Citations (Scopus)

Mechanistic Insight into C-C Coupling over Fe-Cu Bimetallic Catalysts in CO2 Hydrogenation

Nie, X., Wang, H., Janik, M. J., Chen, Y., Guo, X. & Song, C., Jun 22 2017, In : Journal of Physical Chemistry C. 121, 24, p. 13164-13174 11 p.

Research output: Contribution to journalArticle

Hydrogenation
hydrogenation
methylidyne
catalysts
Catalysts
29 Citations (Scopus)

Methane Activation at the Pd/CeO2 Interface

Senftle, T. P., Van Duin, A. C. T. & Janik, M. J., Jan 6 2017, In : ACS Catalysis. 7, 1, p. 327-332 6 p.

Research output: Contribution to journalArticle

Methane
Density functional theory
Chemical activation
Oxides
Molecular dynamics
1 Citation (Scopus)

Modeling the formation of 2,3,7,8-tetrachlorodibenzo-p-dioxin in the historical manufacture of 2,4,5-trichlorophenol

Parette, R., McCrindle, R., McMahon, K. S., Watson, V. J., Janik, M. J., Velegol, D., Dorman, Jr., F. L. & Pearson, W. N., Oct 2 2017, In : Environmental Forensics. 18, 4, p. 307-317 11 p.

Research output: Contribution to journalArticle

dioxin
modeling
industrial production
formation mechanism
degradation
9 Citations (Scopus)

Polaron formation mechanisms in conjugated polymers

Bombile, J. H., Janik, M. J. & Milner, S. T., Jan 1 2017, In : Physical Chemistry Chemical Physics. 20, 1, p. 317-331 15 p.

Research output: Contribution to journalArticle

Gene Conversion
Polarons
Conjugated polymers
polarons
polymers
2016
24 Citations (Scopus)

Catalyst Site Selection via Control over Noncovalent Interactions in Self-Assembled Monolayers

Kumar, G., Lien, C. H., Janik, M. J. & Will Medlin, J., Aug 5 2016, In : ACS Catalysis. 6, 8, p. 5086-5094 9 p.

Research output: Contribution to journalArticle

Site selection
Self assembled monolayers
Chain length
Catalysts
Density functional theory