Michael Janik Research Group Undergraduate Publications, Penn State Department of Chemical Engineering

Group Publications

View an updated list of my publications on Google Scholar.

2015

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.

2014

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.

2013

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.

2012

L. Li, M. J. Janik, X. Nie, C. Song, X. Guo. "An ONIOM Study on Methylation of 4-MBP with Methanol over H-ZSM-5 zeolite" ACS Catalysis (submitted).
X. Nie, M. J. Janik, X. Guo, C. Song. "A Computational Investigation of Ring-Shift Isomerization of sym-Octahydrophenanthrene into sym-Octahydroanthracene Catalyzed by Acidic Zeolites" Physical Chemistry Chemical Physics (submitted).
Y. Duan, D. R. Luebke, H. W. Pennline, B. Li, M. J. Janik, J. W. Halley. "Ab initio thermodynamic study of the CO₂ capture properties of potassium carbonate sesquihydrate K₂CO₃·1.5H₂O" Journal of Physical Chemistry C (submitted).
M. D. Krcha, A. D. Mayernick, M. J. Janik. "Periodic Trends of Oxygen Vacancy Formation and C-H Bond Activation over Transition Metal-Doped CeO₂ (111) Surfaces" Journal of Catalysis (in press)
K. –Y. Yeh, M. R. Esopi, N. A. Restaino, J. K. Maranas, M. J. Janik. "The adsorption of bisulfate and sulfate anions vibrational frequencies and linear sweep voltammogram simulations" Catalysis Today (in press).
S. Sitamraju, M. J. Janik, C. Song. "Selectivity of adsorption of thiophene and its derivatives on titania anatase surfaces: a density functional theory study" Topics in Catalysis 55 (2012) 229-242.
K. Lee, C. Song, M. J. Janik. "An ab initio thermodynamics examination of sulfur species present on Rh, Ni, and binary Rh-Ni surfaces under steam reforming reaction conditions" Langmuir 28 (2012) 5660-5668.
W. Liu, M. J. Janik, R. H. Colby. "First Principles Design of Ionomers for Facile Ion Transport" ACS Symposium Book Series; Polymers for Energy Storage and Delivery: Polyelectrolytes for Batteries and Fuel Cells 1096 (2012) 19-44.
X. Nie, M. J. Janik, X. Guo, C. Song. "Shape-selective Methylation of 2-Methylnaphthalene with Methanol over H-ZSM-5 Zeolite: A Computational Study" Journal of Physical Chemistry C 116 (2012) 4071-4082.
J. Guo, C. Song, M. J. Janik. "Density Functional Theory Study on the Role of Ceria Addition in Ti_xCe_1-xO₂ Adsorbents for Thiophene Adsorption" Journal of Physical Chemistry C 116 (2012) 3457-3466.

2011

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-H_ad and OH_ad on Pt_xRu_1-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

G. Rostamikia, M. J. Janik, "Borohydride Oxidation over Au(111): A First-Principles Mechanistic Study Relevant to Direct Borohydride Fuel Cells" Journal of the Electrochemical Society 156 (2009) B86.
A. D. Mayernick, M. J. Janik. "Ab initio thermodynamic evaluation of Pd atom interaction with CeO₂ surfaces" Journal of Chemical Physics 131 (2009) 084701.
K. –Y. Yeh, S. A. Wasileski, M. J. Janik. "Electronic structure models of oxygen adsorption at the solvated, electrified Pt(111) interface" Physical Chemistry Chemical Physics 11 (2009).
A. L. Barnette, D. B. Asay, M. J. Janik, S. H. Kim. " Adsorption isotherm and orientation of alcohols on hydrophilic SiO₂ under ambient conditions" Journal of Physical Chemistry C 113 (2009) 10632-10641.
A. L. Barnette, D. B. Asay, D. Kim, B. D. Guyer, H. Lim, M. J. Janik, S. H. Kim. "Experimental and Density-Functional-Theory Study of SiO2 Tribochemical Wear in Humid Ambient Environment and Alcohol Vapor Adsorption Wear Prevention" Langmuir 25 (2009) 13052-13061
M. J. Janik, S. A. Wasileski, C. D. Taylor, M. Neurock. "First Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis" in Fuel Cell Catalysis: a Surface Science Approach, (2009) editor M. T. M. Koper.
M. J. Janik, J. Macht, E. Iglesia, M. Neurock. "Correlation of Acid Properties and Catalytic Activity: A First Principles Study of Alcohol Dehydration over Polyoxometalates" Journal of Physical Chemistry C 113 (2009) 1872-1885.
M. J. Janik, C. D. Taylor, M. Neurock. "A First Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)" The Journal of the Electrochemical Society 156 (2009) B126.
M. Neurock, M. J. Janik, A. Wieckowski. "A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt" Faraday Discussions 140 (2009) 363-378.

2008

A. D. Mayernick, M. J. Janik, "Methane Activation and Oxygen Vacancy Formation over CeO₂ and Zr, Pd Substituted CeO₂ Surfaces" The Journal of Physical Chemistry C 112 (2008) 14955-14964.
M. J. Janik, Sally A. Wasileski. "A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects" Physical Chemistry Chemical Physics 10 (2008) 3613-3627.
J. Macht, M. J. Janik, M. Neurock, E. Iglesia. "Mechanistic Consequences of Composition in Acid Catalysis by Polyoxometalate Keggin Clusters" The Journal of the American Chemical Society 130 (2008) 12292-12300.

2007

C. D. Taylor, M. J. Janik, M. Neurock, R. G. Kelly. "Ab Initio Simulations of the Electrochemical Activation of Water" Molecular Simulation 33 (2007) 429-436.
M. J. Janik, M. Neurock. "A First-Principles Analysis of Electro-oxidation of CO over Pt(111)" Electrochimica Acta 52 (2007) 5517-5528.
M. J. Janik, C. D. Taylor, M. Neurock. "First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide" Topics in Catalysis 46 (2007) 306-319.
J. Macht, M. J. Janik, M. Neurock, E. Iglesia. "Catalytic Consequences of Composition in Polyoxometalate Clusters with Keggin Structure" Angewandte Chemie International Edition 46 (2007) 7864-7868.

2006

See Curriculum Vitae.pdf for publications by Michael Janik prior to joining Penn State University.

Michael Janik Research Group