Group Publications


  • D. J. Chadderdon, L. Xin, J. Qi, B. Brady, J. A. Miller, K. Sun, M. J. Janik, W. Li. “Selective Electrocatalytic Oxidation of 1,2-Propanediol in Continuous-Flow Alkaline Anion-Exchange Membrane Reactors: Combined Electrokinetic and DFT studies” ACS Catalysis 5 (2015) 6926-6936.
  • S. A. Akhade, W. Luo, X. Nie, A. Asthagiri, M. J. Janik. “Theoretical insight on reactivity trends in CO2 electroreduction across transition metals” Catalysis Science & Technology, 2015, DOI: 10.1039/C5CY01339A
  • T. P. Senftle, A. C. T. van Duin, M. J. Janik. “The Role of Site Stability in Methane Activation on PdxCe1-xOδ Surfaces” ACS Catalysis 5 (2015) 6187-6199.
  • M. D. Krcha, K. M. Dooley, M. J. Janik. “Alkane Reforming on Partially Sulfided CeO¬2 (1 1 1) Surfaces” Journal of Catalysis 330 (2015) 167-176.
  • H. Kuang, M. J. Janik, E. D. Gomez. “Sharp interfaces in conjugated block copolymers can suppress intermolecular charge recombination” Journal of Polymer Science, Part B: Polymer Physics 53 (2015) 1224-1230.
  • I. T. McCrum, S. A. Akhade, M. J. Janik. “Electrochemical specific adsorption of halides on Cu 111, 100, and 211: A Density Functional Theory study” Electrochimica Acta 173 (2015) 302-309.
  • S. Sitamraju, J. Xiao, M. J. Janik, C. Song. “Active Sites on Ti-Ce Mixed Metal Oxides for Reactive Adsorption of Thiophene and Its Derivatives: A DFT Study” Journal of Physical Chemistry C 119 (2015) 5903-5913.
  • M. D. Krcha, M. J. Janik. “Catalytic Propane Reforming Mechanism over Mn-Doped CeO2 (111)” Surface Science 640 (2015) 119-126.
  • J. Xiao, S. Sitamraju, Y. Chen, S. Watanabe, M. Fujii, M. J. Janik, C. Song. “Air-promoted Adsorptive Desulfurization of Diesel Fuel over Ti-Ce Mixed Metal Oxides” AIChE Journal 61 (2015) 631-639.
  • L. Li, M. J. Janik, X. Nie, C. Song, X. Guo. “Mechanism of 4-MBP Methylation with Methanol over H-ZSM-5 Zeolite” Acta Physico-Chimica Sinica 31 (2015) 56-66.


  • S. A. Akhade, W. Luo, X. Nie, N. J. Bernstein, A. Asthagiri, M. J. Janik. “Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals” Physical Chemistry Chemical Physics 16 (2014) 20429-20435.
  • J. J. Spivey, K. S. Krishna, C. S.S.R. Kumar, K. M. Dooley, J. C. Flake, L. Haber, Y. Xu, M. J. Janik, S. B. Sinnott, Y. –T. Cheng, T. Liang, D. S. Sholl, T. Manz, U. Diebold, G. Parkinson, D. Bruce, P. de Jongh. “Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design” Journal of Physical Chemistry C 118 (2014) 20043-20069.
  • C. S. Spanjers, T. P. Senftle, A. C. T. van Duin, M. J. Janik, A. I. Frenkel, R. M. Rioux. “Illuminating Surface Atoms in Nanoclusters by Differential X-ray Absorption Spectroscopy” Physical Chemistry Chemical Physics 16 (2014) 26528-26538.
  • I. Merino Jimenez, M. J. Janik, C. Ponce de Leon Albarran, F. C. Walsh. “Pd-Ir alloy as an anode material for borohydride oxidation” Journal of Power Sources 269 (2014) 498-508.
  • M. D. Krcha, M. J. Janik. “Catalytic Propane Reforming Mechanism over Zr-Doped CeO2 (111)” Catalysis Science & Technology 4 (2014) 3278-3289.
  • CS Spanjers, JT Held, MJ Jones, DD Stanley, RS Sim, MJ Janik, RM Rioux. "Investigation of the Mechanism for Acetylene Semi-Hydrogenation on Nickel Zinc Intermetallic Catalysts" Journal of Catalysis (in press).
  • R Addou, TP Senftle, N O'Connor, MJ Janik, ACT van Duin, M Batzill. "The influence of hydroxyls on Pd-atom mobility and clustering on rutile TiO2(011)-2×1" ACS Nano (in press, DOI:10.1021/nn501817w).
  • JN Mills, IT McCrum, MJ Janik. "Alkali cation specific adsorption onto fcc (111) transition metal electrodes" Physical Chemistry Chemical Physics (in press, DOI:10.1039/C4CP00760C ).
  • NJ Bernstein, SA Akhade, MJ Janik. "Density Functional Theory Study of Carbon Dioxide Electrochemical Reduction on the Fe (100) Surface" Physical Chemistry Chemical Physics (in press, DOI:10.1039/C4CP00266K).
  • T Liang, YT Chang, X Nie, W Luo, A Asthagiri, MJ Janik, E Andrews, J Flake, S Sinnott. "Molecular Dynamics simulations of CO2 reduction on Cu(111) and Cu on ZnO(1010) surface using charge optimized many body potentials" Catalysis Communications (in press, DOI 10.1016/j.catcom.2013.11.033).
  • X Nie, GL Griffin, MJ Janik, A Asthagiri. "Surface Phases of Cu2O(111) Under CO2 Electrochemical Reduction Conditions" Catalysis Communications (in press, DOI 10.1016/j.catcom.2014.02.022).
  • TP Senftle, ACT van Duin, MJ Janik. "Determining In Situ Phases of a Nanoparticle Catalyst via Grand Canonical Monte Carlo Simulations with the ReaxFF Potential" Catalysis Communications (in press, DOI: j.catcom.2013.12.001).
  • TP Senftle, MJ Janik, ACT van Duin. "A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations" Journal of Physical Chemistry C 118 (2014) 4967-4981.
  • J Xiao, S Sitamraju,* MJ Janik. "CO2 Adsorption Thermodynamics over N-substituted/grafted Graphanes: a DFT Study" Langmuir 30 (2014) 1837-1844.
  • L Wu, S Sitamraju, J Xiao, B Liu, Z Li, MJ Janik, C Song. "Effect of Liquid-phase O3 Oxidation of Activated Carbon on the Adsorption of Thiophene" Chemical Engineering Journal 242 (2014) 211-219.
  • X Nie, W Luo, MJ Janik, A Asthagiri. "Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory" Journal of Catalysis 312 (2014) 108-122.
  • MD Krcha, MJ Janik. "Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces" International Journal of Quantum Chemistry 114 (2014) 8-13 (invited Perspective).
  • K Lee, E Lee, C Song, MJ Janik. "Density functional theory study of propane steam reforming on Rh-Ni bimetallic surface: Sulfur tolerance and scaling/Brønsted-Evans-Polanyi relations" Journal of Catalysis 309 (2014) 248-259.


  • TP Senftle, ACT van Duin, MJ Janik. "Application of Computational Methods to Supported Metal-Oxide Catalysis" in Computational Catalysis, Royal Society of Chemistry, 2013, editors A. Asthagiri and M. J. Janik.
  • KY Yeh, MJ Janik. "Density Functional Theory Methods for Electrocatalysis" in Computational Catalysis, Royal Society of Chemistry, 2013, editors A. Asthagiri and M. J. Janik.
  • J Xiao, S Sitamraju, Y Chen, M Janik, C Song. "Air-promoted Adsorptive Desulfurization (ADS) over Ti0.9Ce0.1O2 Mixed Oxides from Diesel Fuel under Ambient Conditions" ChemCatChem 5 (2013) 3582.
  • HS. Shiau, W Liu, RH Colby, MJ Janik. "Cluster-continuum quantum mechanical models to guide the choice of anions for Li+-conducting ionomers" Journal of Chemical Physics 139 (2013) 204905.
  • MJ Grisewood, NP Gifford, RJ Pantazes, PC Cirino, MJ Janik, CD Maranas. "OptZyme: Computational Enzyme Redesign Using Transition State Analogues" PLOS One 8 (2013) e75358.
  • MD Krcha, MJ Janik. “Examination of Oxygen Vacancy Formation in Mn-Doped CeO2 (111) using DFT+U and the Hybrid Functional HSE06" Langmuir 29 (2013) 10120-10131.
  • TP Senftle, RJ Meyer, MJ Janik, ACT Van Duin. "Development of a ReaxFF Potential for Pd/O and Application to Palladium Oxide Formation" Journal of Chemical Physics 139 (2013) 044109.
  • L Li, MJ Janik, X Nie, C Song, X Guo. "An ONIOM Study of Toluene Methylation with Dimethyl Carbonate and Methanol over H-ZSM-5 zeolite" Acta Physico-Chimica Sinica 29 (2013) 1467-1478.
  • KY Yeh, MJ Janik, JK Maranas. "Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water" Electrochimica Acta 101 (2013) 308-325.
  • X Nie, MR Esopi, MJ Janik, A Asthagiri. "Selectivity of CO2 reduction on copper electrodes: The role of the kinetics of elementary steps" Angewandte Chemie International Edition 52 (2013) 2459-2462.
  • H Gao, S Pishney, MJ Janik. "First principles study on the adsorption of CO2 and H2O on the K2CO3 (001) surface" Surface Science 609 (2013) 140-146.
  • KY Yeh, MR Esopi, NA Restaino, JK Maranas, MJ Janik. "The adsorption of bisulfate and sulfate anions over a Pt(111) electrode: A first principle study of adsorption configurations, vibrational frequencies and linear sweep voltammogram simulations" Catalysis Today 202 (2013) 20-35.


  • A. D. Mayernick, R. Li, K. M. Dooley, M. J. Janik. "Energetics and Mechanism for H2S Adsorption by Ceria-Lanthanide Mixed Oxides: Implications for the Desulfurization of Biomass Gasifier Effluents" Journal of Physical Chemistry C 115 (2011) 24178-24188.
  • K. –Y. Yeh, M. J. Janik. "Density Functional Theory-based Electrochemical Models for the Oxygen Reduction Reaction: Comparison of Modeling Approaches for Electric Field and Solvent Effects" Journal of Computational Chemistry 32 (2011) 3399-3408.
  • G. Rostamikia, A. J. Mendoza, M. A. Hickner, M. J. Janik. "First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode" Journal of Power Sources (2011) 9228-9237.
  • A. D. Mayernick, M. J. Janik. "Methane Oxidation on Pd-Ceria: A DFT Study of the Combustion Mechanism over Pd, PdO and Pd-ceria Sites" Journal of Catalysis 278 (2011) 16-25.
  • X. Nie, M. J. Janik, C. Song, X. Liu, X. Guo. "Reaction Mechanism of tert-Butylation of Phenol with tert-Butyl Alcohol over H-β Zeolite: An ONIOM Study" Catalysis Today 165 (2011) 120-128.
  • G. M. Mullen, M. J. Janik. "A Density Functional Theory Study of Alkane-Alkoxide Hydride Transfer in Zeolites" ACS Catalysis 1 (2011) 105-115.
  • I. Shahidi Pour Savizi, M. J. Janik. "Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory" Electrochimica Acta 56 (2011) 3996-4006.
  • J. Guo, C. Xie, K. Lee, J. T. Miller, N. Guo, M. J. Janik, C. Song. "Improving the Carbon Resistance of Ni-Based Steam Reforming Catalyst by Alloying with Rh. A Computational Study Coupled with Reforming Experiments and EXAFS Characterization" ACS Catalysis 1 (2011) 574-582.

  • 2010

  • J. Guo, S. Watanabe, M. J. Janik, X. Ma, C. Song. "Density Functional Theory Study on Adsorption of Thiophene on TiO2 Anatase (001) Surfaces" Catalysis Today 149 (2010) 218-223.
  • G. Rostamikia, M. J. Janik. "First Principles Mechanistic Study of Borohydride Oxidation over the Pt(111) Surface" Electrochimica Acta 55 (2010) 1175-1183.
  • S. Liu, W. Liu, Y. Liu, J. –H. Lin, X. Zhou, M. J. Janik, R. H. Colby, Q. Zhang. "Influence of imidazolium-based ionic liquids on the performance of ionic polymer conductor network composite actuators" Polymer International 59 (2010) 321-328.
  • J. Lahiri, A. D. Mayernick, S. L. Morrow, B. E. Koel, A. C.T. van Duin, M. J. Janik, M. Batzill. "Modification of active sites on YSZ(111) by yttria segregation" Journal of Physical Chemistry C 114 (2010) 5990-5996.
  • A. D. Mayernick, M. Batzill, A. C. T. Van Duin, M. J. Janik. "A ReaxFF Reactive Monte Carlo Study of Surface Enrichment and Step Structure on Yttria-Stabilized Zirconia" Surface Science 504 (2010) 1438-1444.
  • H. E. Hoster, M. J. Janik, M. Neurock, R. J. Behm. "Pt Promotion and Spill-over Processes during Deposition and Desorption of upd-Had and OHad on PtxRu1-x/Ru(0001) Surface Alloys" Physical Chemistry Chemical Physics DOI: 10.1039/c003635h.
  • G. Rostamikia, M. J. Janik. "Direct borohydride oxidation: mechanism determination and design of alloy catalysts guided by density functional theory" Energy & Environmental Science (invited perspective article) DOI: 10.1039/C0EE00115E.
  • K. Lee, C. Song, M. J. Janik. "Density Functional Theory Study of Sulfur Tolerance of CO Adsorption and Dissociation on Rh-Ni Binary Metals" Applied Catalysis A: General 389 (2010) 122-130.

  • 2009




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