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Research Output 2003 2019

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Conference contribution
2015

413843 oxidative coupling of methane: Descriptors for activity and selectivity

Kumar, G., Lau, S. L. J. & Janik, M. J., Jan 1 2015, Liaison Functions 2015 - Core Programming Area at the 2015 AIChE Annual Meeting. AIChE, p. 160-161 2 p. (Liaison Functions 2015 - Core Programming Area at the 2015 AIChE Annual Meeting).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Methane
Selectivity
Descriptors
Catalyst
Catalysts
3 Citations (Scopus)

Simulating an applied voltage in molecular dynamics using charge optimized many body (COMB3) potential

Antony, A. C., Akhade, S. A., Liang, T., Janik, M. J., Maranas, J. K. & Sinnott, S. B., Jan 1 2015, Batteries - Theory, Modeling, and Simulation. Van der Ven, A., Balbuena, P. B. & Qi, Y. (eds.). 1 ed. Electrochemical Society Inc., p. 103-105 3 p. (ECS Transactions; vol. 69, no. 1).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Molecular dynamics
Electric potential
Metals
Water
Molecules
2014

Alkali cation effects on the hydrogen oxidation reaction in Alkaline electrolytes

McCrum, I. T., Mills, J. N., Meduri, P., Hickner, M. A. & Janik, M. J., 2014, Catalysis and Reaction Engineering Division 2014 - Core Programming Area at the 2014 AIChE Annual Meeting. AIChE, Vol. 1. p. 281 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Alkalies
Electrolytes
Cations
Hydrogen
Positive ions

DFT studies on facet dependence of CO2 electroreduction path and selectivity

Nie, X., Luo, W., Janik, M. J. & Asthagiri, A., Jan 1 2014, Catalysis and Reaction Engineering Division 2014 - Core Programming Area at the 2014 AIChE Annual Meeting. AIChE, Vol. 1. 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Discrete Fourier transforms

Surface coverage of reaction intermediates during CO2 electroreduction and their impact on catalyst performance

Akhade, S. A., Luo, W., Nie, X., Bernstein, N., Asthagiri, A. & Janik, M. J., Jan 1 2014, Catalysis and Reaction Engineering Division 2014 - Core Programming Area at the 2014 AIChE Annual Meeting. AIChE, Vol. 1. 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Reaction intermediates
Catalysts
2013

DFT studies of electrochemical reduction of CO2 on Cu electrodes

Nie, X., Asthagiri, A. & Janik, M., Jan 1 2013, Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. AIChE, 1 p. (Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future; vol. 2).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrode potential dependent activation barriers approximated with density functional theory

Esopi, M., Regula, M., Nie, X., Asthagiri, A. & Janik, M. J., Jan 1 2013, Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. AIChE, 1 p. (Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future; vol. 2).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Transition state analogue-based computational enzyme design

Grisewood, M., Gifford, N., Janik, M. J. & Maranas, C. D., 2013, Food, Pharmaceutical and Bioengineering Division 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. AIChE, p. 127 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Enzymes
enzymes
2012
10 Citations (Scopus)

First principles design of ionomers for facile ion transport

Liu, W., Janik, M. J. & Colby, R. H., Jan 1 2012, Polymers for Energy Storage and Delivery: Polyelectrolytes for Batteries and Fuel Cells. American Chemical Society, p. 19-44 26 p. (ACS Symposium Series; vol. 1096).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Ionomers
Benzene
Solvation
Anions
Ions
2011

Computational characterization of Pd/Ceria catalysts using DFT+U and ReaxFF

Senftle, T. P., Mayernick, A., Van Duin, A. & Janik, M., Dec 1 2011, 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings. (11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Design for testability
Cerium compounds
Catalysts
Discrete Fourier transforms
Molecular dynamics

Density functional theory evaluation of rare-earth oxides for biomass gasification effluent cleanup

Krcha, M. D., Mayernick, A. D., Janik, M. J. & Dooley, K. M., Dec 1 2011, 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings. (11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Gasification
Oxides
Rare earths
Density functional theory
Effluents

Multi-scale modeling of a cathode/electrolyte interface in proton exchange membrane fuel cells (PEMFCs)

Yeh, K. Y., Glasspool, M. V., Janik, M. J. & Maranas, J. K., 2011, 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Proton exchange membrane fuel cells (PEMFC)
Electrolytes
Cathodes
Discrete Fourier transforms
Electrodes

Role of ceria in Ti 0.9Ce 0.1O 2 materials for adsorptive desulfurization

Janik, M. J., Sitamraju, S., Guo, J. & Song, C., 2011, 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Cerium compounds
Desulfurization
Thiophenes
Adsorption
Thiophene
2009

Computational study on adsorption of thiophene over TiO2 and Ce-doped TiO2 anatase (001) surfaces

Guo, J., Watanabe, S., Ma, X., Janik, M. J. & Song, C., 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Thiophenes
Thiophene
Titanium dioxide
Adsorption
Adsorbents

First-principles study of methane electro-oxidation over Pd-ceria catalysts

Mayernick, A. D. & Janik, M. J., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrooxidation
Cerium compounds
Methane
Oxidation
Catalysts

Improving the carbon resistance of reforming Ni catalysts by alloying with Rh

Guo, J., Xie, C., Lee, K., Song, C. & Janik, M. J., 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Reforming reactions
Alloying
Carbon
Catalysts
Hydrocarbons

Oxygen adsorption and dissociation on Pt(111): Impact of water structure, electric field, and electrode potential

Yeh, K. Y. & Janik, M. J., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electric fields
Oxygen
Adsorption
Electrodes
Water
2008

Ab initio studies of ceria-based oxides for direct hydrocarbon oxidation

Mayernick, A. D. & Janik, M. J., 2008, AIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Cerium compounds
Hydrocarbons
Oxides
Oxidation

A first principles study of direct electrooxidation of aqueous borohydride on Au and Pt surfaces

Rostamikia, G. & Janik, M. J., 2008, AIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Borohydrides
Electrooxidation

A first principles study of direct electrooxidation of aqueous borohydride on Au and Pt surfaces

Janik, M. J. & Rostamikia, G., Dec 1 2008, American Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Borohydrides
Direct borohydride fuel cells (DBFC)
Electrooxidation
Anodes
Reaction intermediates
2 Citations (Scopus)

A First principles study of direct oxidation of aqueous borohydride on Au and Pt surfaces

Rostamikia, G. & Janik, M. J., Dec 1 2008, ECS Transactions - Proton Exchange Membrane Fuel Cells 8. 2 PART 2 ed. p. 1869-1876 8 p. (ECS Transactions; vol. 16, no. 2 PART 2).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Direct borohydride fuel cells (DBFC)
Anodes
Oxidation
Reaction intermediates
Electrooxidation

Ceria-based oxides for catalysis applications investigated by the DFT+U approach

Mayernick, A. D. & Janik, M. J., Dec 1 2008, AIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings. (AIChE Annual Meeting, Conference Proceedings).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Cerium compounds
Discrete Fourier transforms
Oxides
Catalysis

Co-adsorption and electrode-electrolyte interfacial structure effects on oxygen dissociation and reduction energetics

Janik, M. J., Yeh, K. Y., Boland, E. K. & Maranas, J. K., Dec 1 2008, AIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings. (AIChE Annual Meeting, Conference Proceedings).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrolytes
Oxygen
Adsorption
Electrodes

Density functional theory methods for modeling electrocatalysis: Application to borohydride oxidation over Au and Pt(111)

Rostamikia, G. & Janik, M. J., 2008, AIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysis
Borohydrides
Density functional theory
Oxidation
2007

A first principles analysis of the mechanism for the electroreduction of oxygen over Pt

Janik, M. J. & Neurock, M., Dec 1 2007, 2007 AIChE Annual Meeting. (2007 AIChE Annual Meeting).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Oxygen
Catalysts
Platinum
Electrodes
Density functional theory

A first principles study of direct electrooxidation of aqueous borohydride on Au and Pt surfaces

Janik, M. & Rostamikia, G., Dec 1 2007, 2007 AIChE Annual Meeting. (2007 AIChE Annual Meeting).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Borohydrides
Electrooxidation
Direct borohydride fuel cells (DBFC)
Electrocatalysis
Oxidation

Theoretical insights into the catalytic activity of nanostructured polyoxometalates

Neurock, M., Janik, M. J. & Davis, R. J., Dec 28 2007, 233rd ACS National Meeting, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Alkylation
Hydrocarbons
Catalyst activity
Ions
Alkenes
2006

A first-principles analysis of electrocatalytic oxidation of Co at the Dmfc anode

Janik, M. J. & Neurock, M., 2006, 2006 AIChE Annual Meeting.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Carbon Monoxide
Anodes
Electrodes
Oxidation
Chemical activation

A first principles analysis of the activation of propane over substituted heterpolyacids

Vadhri, V. M., Janik, M. J. & Neurock, M., Dec 1 2006, 2006 AIChE Annual Meeting. (AIChE Annual Meeting, Conference Proceedings).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Activation Analysis
Propane
Vanadium
Alkanes
Chemical activation

First-principles design of metal alloy catalysts for electrocatalytic methanol oxidation

Neurock, M., Janik, M. J. & Wasileski, S. A., Dec 1 2006, 2006 AIChE Annual Meeting. (AIChE Annual Meeting, Conference Proceedings).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Methanol
Carbon Monoxide
Metals
Oxidation
Anodes
2005

Density functional theory studies of acid catalysis & electrocatalysis

Janik, M. J., 2005, 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. p. 3482 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysis
Catalysis
Density functional theory
Protons
Acids

Density functional theory studies of acid catalysis & electrocatalysis

Janik, M. J., Jan 1 2005, 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. American Institute of Chemical Engineers, (AIChE Annual Meeting Conference Proceedings; vol. 2005).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysis
Catalysis
Density functional theory
Acids
Alkylation

Density functional theory studies of acid catalysis and electrocatalysis

Janik, M. J., 2005, 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. p. 3524 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysis
Catalysis
Density functional theory
Protons
Acids
1 Citation (Scopus)

Insights into the overpotential for oxygen reduction on Pt and pt skin alloys: A comparison of theory and experiment

Neurock, M., Janik, M. J., Wasileski, S. A., Anderson, A. & Mukerjee, S., Jan 1 2005, 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. American Institute of Chemical Engineers, (AIChE Annual Meeting Conference Proceedings; vol. 2005).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Catalyst activity
Skin
Cathodes
Chemical activation
Adsorption

Theoretical insights into alkylation catalysis over polyoxometalates

Janik, M. J., Davis, R. J. & Neurock, M., Jan 1 2005, 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. American Institute of Chemical Engineers, (AIChE Annual Meeting Conference Proceedings; vol. 2005).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Alkylation
Catalysis
Acids
Butenes
Oligomerization