Michael J. Janik, Ph.D. - Publications

Affiliations: 
2006- Pennsylvania State University, State College, PA, United States 
Area:
catalysis
Website:
http://www.che.psu.edu/department/directory-detail.aspx?LandOn=Gen&q=mjj13

161 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Lucas J, Padmanabha Naveen NS, Janik MJ, Alexopoulos K, Noh G, Aireddy D, Ding K, Dorman JA, Dooley KM. Improved Selectivity and Stability in Methane Dry Reforming by Atomic Layer Deposition on Ni-CeO-ZrO/AlO Catalysts. Acs Catalysis. 14: 9115-9133. PMID 38933468 DOI: 10.1021/acscatal.4c02019  0.652
2024 Jindal V, Aldahdooh MKR, Gomez ED, Janik MJ, Milner ST. Tight-binding model predicts exciton energetics and structure for photovoltaic molecules. Physical Chemistry Chemical Physics : Pccp. 26: 15472-15483. PMID 38751347 DOI: 10.1039/d4cp00554f  0.461
2021 Guo Y, He H, Liu X, Chen Z, Rioux RM, Janik MJ, Savage PE. Ring-opening and hydrodenitrogenation of indole under hydrothermal conditions over Ni, Pt, Ru, and Ni-Ru bimetallic catalysts Chemical Engineering Journal. 406: 126853. DOI: 10.1016/J.Cej.2020.126853  0.333
2020 Zhang J, Deo S, Janik MJ, Medlin JW. Control of molecular bonding strength on metal catalysts with organic monolayers for CO2 reduction. Journal of the American Chemical Society. PMID 32083859 DOI: 10.1021/Jacs.9B12980  0.664
2020 Li X, Gunathunge CM, Agrawal N, Montalvo-Castro H, Jin J, Janik MJ, Waegele MM. Impact of Alkali Metal Cations and Iron Impurities on the Evolution of Hydrogen on Cu Electrodes in Alkaline Electrolytes Journal of the Electrochemical Society. 167: 106505. DOI: 10.1149/1945-7111/Ab987B  0.321
2020 Wang Z, Garg A, Wang L, He H, Dasgupta A, Zanchet D, Janik MJ, Rioux RM, Román-Leshkov Y. Enhancement of Alkyne Semi-Hydrogenation Selectivity by Electronic Modification of Platinum Acs Catalysis. 10: 6763-6770. DOI: 10.1021/Acscatal.9B04070  0.318
2020 Wang L, Deo S, Dooley K, Janik MJ, Rioux RM. Influence of metal nuclearity and physicochemical properties of ceria on the oxidation of carbon monoxide Chinese Journal of Catalysis. 41: 951-962. DOI: 10.1016/S1872-2067(20)63557-4  0.71
2020 Román AM, Agrawal N, Hasse JC, Janik MJ, Medlin JW, Holewinski A. Electro-oxidation of furfural on gold is limited by furoate self-assembly Journal of Catalysis. 391: 327-335. DOI: 10.1016/J.Jcat.2020.08.034  0.441
2019 Sun Y, Darling AJ, Li Y, Fujisawa K, Holder CF, Liu H, Janik MJ, Terrones M, Schaak RE. Defect-mediated selective hydrogenation of nitroarenes on nanostructured WS. Chemical Science. 10: 10310-10317. PMID 32110318 DOI: 10.1039/C9Sc03337H  0.382
2019 Nie X, Ren X, Ji X, Chen Y, Janik MJ, Guo X, Song C. Mechanistic Insight into Propylene Epoxidation with HO over TS-1: Effects of Zeolite Confinement and Solvent. The Journal of Physical Chemistry. B. PMID 31387353 DOI: 10.1021/Acs.Jpcb.9B04439  0.41
2019 Zhang W, Bombile JH, Weisen AR, Xie R, Colby RH, Janik MJ, Milner ST, Gomez ED. Thermal Fluctuations Lead to Cumulative Disorder and Enhance Charge Transport in Conjugated Polymers. Macromolecular Rapid Communications. e1900134. PMID 31116905 DOI: 10.1002/Marc.201900134  0.483
2019 Maheshwari S, Rostamikia G, Janik MJ. Elementary kinetics of nitrogen electroreduction on Fe surfaces. The Journal of Chemical Physics. 150: 041708. PMID 30709282 DOI: 10.1063/1.5048036  0.818
2019 Cong Y, McCrum IT, Gao X, Lv Y, Miao S, Shao Z, Yi B, Yu H, Janik MJ, Song Y. Uniform Pd0.33Ir0.67 nanoparticles supported on nitrogen-doped carbon with remarkable activity toward the alkaline hydrogen oxidation reaction Journal of Materials Chemistry A. 7: 3161-3169. DOI: 10.1039/C8Ta11019K  0.755
2019 Rostamikia G, Maheshwari S, Janik MJ. Elementary kinetics of nitrogen electroreduction to ammonia on late transition metals Catalysis Science & Technology. 9: 174-181. DOI: 10.1039/C8Cy01845F  0.797
2019 Mark LO, Agrawal N, Román AM, Holewinski A, Janik MJ, Medlin JW. Insight into the Oxidation Mechanism of Furanic Compounds on Pt(111) Acs Catalysis. 9: 11360-11370. DOI: 10.1021/Acscatal.9B03983  0.699
2019 Oshchepkov AG, Braesch G, Ould-Amara S, Rostamikia G, Maranzana G, Bonnefont A, Papaefthimiou V, Janik MJ, Chatenet M, Savinova ER. Nickel Metal Nanoparticles as Anode Electrocatalysts for Highly Efficient Direct Borohydride Fuel Cells Acs Catalysis. 9: 8520-8528. DOI: 10.1021/Acscatal.9B01616  0.82
2019 Maheshwari S, Janik MJ. Kinetics of Li-Mediated N2 Electroreduction Joule. 3: 915-916. DOI: 10.1016/J.Joule.2019.03.024  0.377
2019 Nie X, Wang H, Liang Z, Yu Z, Zhang J, Janik MJ, Guo X, Song C. Comparative computational study of CO2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content Journal of Co2 Utilization. 29: 179-195. DOI: 10.1016/J.Jcou.2018.12.010  0.391
2019 Jiang C, Akkullu MR, Li B, Davila JC, Janik MJ, Dooley KM. Rapid screening of ternary rare-earth – Transition metal catalysts for dry reforming of methane and characterization of final structures Journal of Catalysis. 377: 332-342. DOI: 10.1016/J.Jcat.2019.07.020  0.68
2019 Deo S, Medlin W, Nikolla E, Janik MJ. Reaction paths for hydrodeoxygenation of furfuryl alcohol at TiO2/Pd interfaces Journal of Catalysis. 377: 28-40. DOI: 10.1016/J.Jcat.2019.07.012  0.684
2019 Gong L, Agrawal N, Roman A, Holewinski A, Janik MJ. Density functional theory study of furfural electrochemical oxidation on the Pt (1 1 1) surface Journal of Catalysis. 373: 322-335. DOI: 10.1016/J.Jcat.2019.04.012  0.427
2019 Li Y, Janik MJ. Recent progress on first-principles simulations of voltammograms Current Opinion in Electrochemistry. 14: 124-132. DOI: 10.1016/J.Coelec.2019.01.005  0.347
2018 Qiu Y, Xin L, Li Y, McCrum IT, Guo F, Ma T, Ren Y, Liu Q, Zhou L, Gu S, Janik MJ, Li W. BCC-Phased PdCu Alloy as a Highly Active Electrocatalyst for Hydrogen Oxidation in Alkaline Electrolytes. Journal of the American Chemical Society. PMID 30396270 DOI: 10.1021/Jacs.8B08356  0.804
2018 McCrum IT, Chen X, Schwarz KA, Janik MJ, Koper MTM. Effect of Step Density and Orientation on the Apparent pH Dependence of Hydrogen and Hydroxide Adsorption on Stepped Platinum Surfaces. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 16756-16764. PMID 30258524 DOI: 10.1021/Acs.Jpcc.8B03660  0.77
2018 Jonayat ASM, Chen S, van Duin ACT, Janik MJ. Predicting Monolayer Oxide Stability over Low-index Surfaces of TiO2 Polymorphs Using ab Initio Thermodynamics. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30168723 DOI: 10.1021/Acs.Langmuir.8B02426  0.399
2018 Kumar G, Van Cleve TB, Park J, van Duin ACT, Medlin JW, Janik MJ. Thermodynamics of alkanethiol self-assembled monolayer assembly on Pd surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 29767994 DOI: 10.1021/Acs.Langmuir.7B04351  0.623
2018 Jonayat ASM, Kramer A, Bignardi L, Lacovig P, Lizzit S, van Duin ACT, Batzill M, Janik MJ. A first-principles study of stability of surface confined mixed metal oxides with corundum structure (FeO, CrO, VO). Physical Chemistry Chemical Physics : Pccp. PMID 29479602 DOI: 10.1039/C8Cp00154E  0.673
2018 Kumar G, Tibbitts L, Newell J, Panthi B, Mukhopadhyay A, Rioux RM, Pursell CJ, Janik M, Chandler BD. Evaluating differences in the active-site electronics of supported Au nanoparticle catalysts using Hammett and DFT studies. Nature Chemistry. 10: 268-274. PMID 29461519 DOI: 10.1038/Nchem.2911  0.432
2018 McCrum IT, Hickner MA, Janik MJ. Quaternary Ammonium Cation Specific Adsorption on Platinum Electrodes: A Combined Experimental and Density Functional Theory Study Journal of the Electrochemical Society. 165: F114-F121. DOI: 10.1149/2.1351802Jes  0.755
2018 O’Connor NJ, Jonayat ASM, Janik MJ, Senftle TP. Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning Nature Catalysis. 1: 531-539. DOI: 10.1038/s41929-018-0094-5  0.673
2018 Gao D, McCrum IT, Deo S, Choi Y, Scholten F, Wan W, Chen JG, Janik MJ, Roldan Cuenya B. Activity and Selectivity Control in CO2 Electroreduction to Multicarbon Products over CuOx Catalysts via Electrolyte Design Acs Catalysis. 8: 10012-10020. DOI: 10.1021/Acscatal.8B02587  0.779
2018 Gunathunge CM, Ovalle VJ, Li Y, Janik MJ, Waegele MM. Existence of an Electrochemically Inert CO Population on Cu Electrodes in Alkaline pH Acs Catalysis. 8: 7507-7516. DOI: 10.1021/Acscatal.8B01552  0.386
2018 Kumar G, Nikolla E, Linic S, Medlin JW, Janik MJ. Multicomponent Catalysts: Limitations and Prospects Acs Catalysis. 8: 3202-3208. DOI: 10.1021/Acscatal.8B00145  0.747
2018 Nie X, Jiang X, Wang H, Luo W, Janik MJ, Chen Y, Guo X, Song C. Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-Cu Bimetallic Catalysts in CO2 Hydrogenation to Methanol Acs Catalysis. 8: 4873-4892. DOI: 10.1021/Acscatal.7B04150  0.393
2018 He H, Dasgupta A, Rioux RM, Meyer RJ, Janik MJ. Competitive Hydrogenation between Linear Alkenes and Aromatics on Close-Packed Late Transition Metal Surfaces The Journal of Physical Chemistry C. 123: 8370-8378. DOI: 10.1021/Acs.Jpcc.8B09564  0.423
2018 Wan W, Nie X, Janik MJ, Song C, Guo X. Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO2 Catalysts: The Effects of Cluster Size and Metal–Support Interaction from DFT The Journal of Physical Chemistry C. 122: 17895-17916. DOI: 10.1021/Acs.Jpcc.8B05482  0.415
2018 Lee J, Li R, Janik MJ, Dooley KM. Rare Earth/Transition Metal Oxides for Syngas Tar Reforming: A Model Compound Study Industrial & Engineering Chemistry Research. 57: 6131-6140. DOI: 10.1021/Acs.Iecr.8B00682  0.676
2018 Li W, Zhang A, Jiang X, Janik MJ, Qiu J, Liu Z, Guo X, Song C. The anti-sintering catalysts: Fe–Co–Zr polymetallic fibers for CO2 hydrogenation to C2= –C4= –rich hydrocarbons Journal of Co2 Utilization. 23: 219-225. DOI: 10.1016/J.Jcou.2017.07.005  0.343
2018 Janik MJ, McCrum IT, Koper MT. On the presence of surface bound hydroxyl species on polycrystalline Pt electrodes in the “hydrogen potential region” (0–0.4 V-RHE) Journal of Catalysis. 367: 332-337. DOI: 10.1016/J.Jcat.2018.09.031  0.748
2018 Akhade SA, Nidzyn RM, Rostamikia G, Janik MJ. Using Brønsted-Evans-Polanyi relations to predict electrode potential-dependent activation energies Catalysis Today. 312: 82-91. DOI: 10.1016/J.Cattod.2018.03.048  0.802
2018 Gong L, Mu Y, Janik MJ. Mechanistic roles of catalyst surface coating in nitrobenzene selective reduction: A first-principles study Applied Catalysis B: Environmental. 236: 509-517. DOI: 10.1016/J.Apcatb.2018.05.015  0.454
2017 Liang T, Antony AC, Akhade SA, Janik MJ, Sinnott SB. Applied Potentials in Variable Charge Reactive Force Fields for Electrochemical Systems. The Journal of Physical Chemistry. A. PMID 29257690 DOI: 10.1021/Acs.Jpca.7B06064  0.699
2017 Chen X, McCrum I, Schwarz K, Janik M, Koper MTM. Co-adsorption of cations causes the apparent pH dependence of hydrogen adsorption on a stepped platinum single-crystal electrode. Angewandte Chemie (International Ed. in English). PMID 28987066 DOI: 10.1002/Anie.201709455  0.761
2017 McCrum IT, Hickner MA, Janik MJ. First Principles Calculation of Pt Surface Energies in an Electrochemical Environment: Thermodynamic Driving Forces for Surface Faceting and Nanoparticle Reconstruction. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28640641 DOI: 10.1021/Acs.Langmuir.7B01530  0.781
2017 Antony AC, Akhade SA, Lu Z, Liang T, Janik MJ, Phillpot SR, Sinnott SB. Charge optimized many body (COMB) potentials for Pt and Au. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 225901. PMID 28452343 DOI: 10.1088/1361-648X/Aa6D43  0.741
2017 Jonayat ASM, van Duin ACT, Janik MJ. Ab Initio Thermodynamic Investigation of Monolayer Stability of Multicomponent Metal Oxides: MxOy/ZnO(0001) and MxOy/TiO2(110) (M = Pd, Ru, Ni, Pt, Au, Zn) The Journal of Physical Chemistry C. 121: 21439-21448. DOI: 10.1021/Acs.Jpcc.7B06521  0.47
2017 McCrum IT, Janik MJ. Deconvoluting Cyclic Voltammograms To Accurately Calculate Pt Electrochemically Active Surface Area The Journal of Physical Chemistry C. 121: 6237-6245. DOI: 10.1021/Acs.Jpcc.7B01617  0.775
2017 Rostamikia G, Patel RJ, Merino-Jimenez I, Hickner M, Janik MJ. Electrocatalyst Design for Direct Borohydride Oxidation Guided by First Principles The Journal of Physical Chemistry C. 121: 2872-2881. DOI: 10.1021/Acs.Jpcc.6B12159  0.846
2017 Luo L, Zhang A, Janik MJ, Li K, Song C, Guo X. Inorganic salt-assisted fabrication of graphitic carbon nitride with enhanced photocatalytic degradation of Rhodamine B Materials Letters. 188: 130-133. DOI: 10.1016/J.Matlet.2016.11.043  0.342
2017 Akhade SA, Bernstein NJ, Esopi MR, Regula MJ, Janik MJ. A simple method to approximate electrode potential-dependent activation energies using density functional theory Catalysis Today. 288: 63-73. DOI: 10.1016/J.Cattod.2017.01.050  0.751
2017 Luo L, Zhang A, Janik MJ, Li K, Song C, Guo X. Facile fabrication of ordered mesoporous graphitic carbon nitride for RhB photocatalytic degradation Applied Surface Science. 396: 78-84. DOI: 10.1016/J.Apsusc.2016.10.190  0.335
2016 Antony AC, Liang T, Akhade SA, Janik MJ, Phillpot SR, Sinnott SB. Effect of surface chemistry on water interaction with Cu(111). Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27442055 DOI: 10.1021/Acs.Langmuir.6B01974  0.718
2016 Akhade SA, McCrum IT, Janik MJ. The impact of specifically adsorbed ions on the copper-catalyzed electroreduction of CO2 Journal of the Electrochemical Society. 163: F477-F484. DOI: 10.1149/2.0581606Jes  0.807
2016 Luo L, Zhang A, Janik MJ, Song C, Guo X. Mesoporous graphitic carbon nitride functionalized iron oxides for promoting phenol oxidation activity Rsc Advances. 6: 91960-91967. DOI: 10.1039/C6Ra19455A  0.343
2016 Akhade SA, Luo W, Nie X, Asthagiri A, Janik MJ. Theoretical insight on reactivity trends in CO2 electroreduction across transition metals Catalysis Science and Technology. 6: 1042-1053. DOI: 10.1039/C5Cy01339A  0.744
2016 Senftle TP, Hong S, Islam MM, Kylasa SB, Zheng Y, Shin YK, Junkermeier C, Engel-Herbert R, Janik MJ, Aktulga HM, Verstraelen T, Grama A, van Duin ACT. The ReaxFF reactive force-field: development, applications and future directions Npj Computational Materials. 2. DOI: 10.1038/npjcompumats.2015.11  0.599
2016 Senftle TP, van Duin ACT, Janik MJ. Methane Activation at the Pd/CeO2 Interface Acs Catalysis. 7: 327-332. DOI: 10.1021/Acscatal.6B02447  0.719
2016 Kumar G, Lien CH, Janik MJ, Will Medlin J. Catalyst Site Selection via Control over Noncovalent Interactions in Self-Assembled Monolayers Acs Catalysis. 6: 5086-5094. DOI: 10.1021/Acscatal.6B01074  0.411
2016 Kumar G, Lau SLJ, Krcha MD, Janik MJ. Correlation of Methane Activation and Oxide Catalyst Reducibility and Its Implications for Oxidative Coupling Acs Catalysis. 6: 1812-1821. DOI: 10.1021/Acscatal.5B02657  0.837
2016 Luo W, Nie X, Janik MJ, Asthagiri A. Facet Dependence of CO2 Reduction Paths on Cu Electrodes Acs Catalysis. 6: 219-229. DOI: 10.1021/Acscatal.5B01967  0.335
2016 Nie X, Wang H, Janik MJ, Guo X, Song C. Computational investigation of Fe-Cu bimetallic catalysts for CO2 hydrogenation Journal of Physical Chemistry C. 120: 9364-9373. DOI: 10.1021/Acs.Jpcc.6B03461  0.391
2016 McCrum IT, Janik MJ. pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory Journal of Physical Chemistry C. 120: 457-471. DOI: 10.1021/Acs.Jpcc.5B10979  0.768
2016 McCrum IT, Janik MJ. First Principles Simulations of Cyclic Voltammograms on Stepped Pt(553) and Pt(533) Electrode Surfaces Chemelectrochem. 3: 1609-1617. DOI: 10.1002/celc.201600293  0.734
2015 Strayer ME, Senftle TP, Winterstein JP, Vargas-Barbosa NM, Sharma R, Rioux RM, Janik MJ, Mallouk TE. Charge transfer stabilization of late transition metal oxide nanoparticles on a layered niobate support. Journal of the American Chemical Society. PMID 26651875 DOI: 10.1021/Jacs.5B11230  0.701
2015 Antony AC, Akhade SA, Liang T, Janik MJ, Maranas JM, Sinnott SB. Simulating an applied voltage in molecular dynamics using charge optimized many body (COMB3) potential Ecs Transactions. 69: 103-105. DOI: 10.1149/06901.0103ecst  0.643
2015 Sitamraju S, Xiao J, Janik MJ, Song C. 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: 5903-5913. DOI: 10.1021/Jp510326H  0.476
2015 Chadderdon DJ, Xin L, Qi J, Brady B, Miller JA, Sun K, Janik MJ, Li W. Selective Oxidation of 1,2-Propanediol in Alkaline Anion-Exchange Membrane Electrocatalytic Flow Reactors: Experimental and DFT Investigations Acs Catalysis. 5: 6926-6936. DOI: 10.1021/Acscatal.5B01085  0.568
2015 Senftle TP, Van Duin ACT, Janik MJ. Role of Site Stability in Methane Activation on PdxCe1-xOδ Surfaces Acs Catalysis. 5: 6187-6199. DOI: 10.1021/Acscatal.5B00741  0.735
2015 Krcha MD, Janik MJ. Catalytic propane reforming mechanism over Mn-Doped CeO2 (111) Surface Science. DOI: 10.1016/J.Susc.2015.02.012  0.834
2015 Krcha MD, Dooley KM, Janik MJ. Alkane reforming on partially sulfided CeO2 (1 1 1) surfaces Journal of Catalysis. 330: 167-176. DOI: 10.1016/J.Jcat.2015.07.002  0.824
2015 McCrum IT, Akhade SA, Janik MJ. Electrochemical specific adsorption of halides on Cu 111,100, and 211: A density functional theory study Electrochimica Acta. 173: 302-309. DOI: 10.1016/J.Electacta.2015.05.036  0.801
2015 Kuang H, Janik MJ, Gomez ED. Quantifying the role of interfacial width on intermolecular charge recombination in block copolymer photovoltaics Journal of Polymer Science, Part B: Polymer Physics. 53: 1224-1230. DOI: 10.1002/Polb.23757  0.482
2015 Smith BH, Clark MB, Kuang H, Grieco C, Larsen AV, Zhu C, Wang C, Hexemer A, Asbury JB, Janik MJ, Gomez ED. Controlling Polymorphism in Poly(3-Hexylthiophene) through Addition of Ferrocene for Enhanced Charge Mobilities in Thin-Film Transistors Advanced Functional Materials. DOI: 10.1002/Adfm.201403089  0.492
2014 Akhade SA, Luo W, Nie X, Bernstein NJ, Asthagiri A, Janik MJ. Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals. Physical Chemistry Chemical Physics : Pccp. 16: 20429-35. PMID 25165989 DOI: 10.1039/C4Cp03340J  0.761
2014 Spanjers CS, Senftle TP, van Duin AC, Janik MJ, Frenkel AI, Rioux RM. Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 26528-38. PMID 25054561 DOI: 10.1039/C4Cp02146K  0.684
2014 Addou R, Senftle TP, O'Connor N, Janik MJ, van Duin AC, Batzill M. Influence of hydroxyls on Pd atom mobility and clustering on rutile TiO(2)(011)-2 × 1. Acs Nano. 8: 6321-33. PMID 24806092 DOI: 10.1021/Nn501817W  0.783
2014 Mills JN, McCrum IT, Janik MJ. Alkali cation specific adsorption onto fcc(111) transition metal electrodes. Physical Chemistry Chemical Physics : Pccp. 16: 13699-707. PMID 24722828 DOI: 10.1039/C4Cp00760C  0.803
2014 Bernstein NJ, Akhade SA, Janik MJ. Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface. Physical Chemistry Chemical Physics : Pccp. 16: 13708-17. PMID 24722651 DOI: 10.1039/C4Cp00266K  0.734
2014 Xiao J, Sitamraju S, Janik MJ. CO2 adsorption thermodynamics over N-substituted/grafted graphanes: a DFT study. Langmuir : the Acs Journal of Surfaces and Colloids. 30: 1837-44. PMID 24475953 DOI: 10.1021/La4048837  0.351
2014 Krcha MD, Janik MJ. Catalytic propane reforming mechanism over Zr-doped CeO2 (111) Catalysis Science and Technology. 4: 3278-3289. DOI: 10.1039/C4Cy00619D  0.832
2014 Spivey JJ, Krishna KS, Kumar CSSR, Dooley KM, Flake JC, Haber LH, Xu Y, Janik MJ, Sinnott SB, Cheng YT, Liang T, Sholl DS, Manz TA, Diebold U, Parkinson GS, et al. Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design Journal of Physical Chemistry C. 118: 20043-20069. DOI: 10.1021/Jp502556U  0.651
2014 Senftle TP, Janik MJ, Van Duin ACT. A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations Journal of Physical Chemistry C. 118: 4967-4981. DOI: 10.1021/Jp411015A  0.7
2014 Merino-Jimenez I, Janik MJ, Ponce De Leon C, Walsh FC. Pd-Ir alloy as an anode material for borohydride oxidation Journal of Power Sources. 269: 498-508. DOI: 10.1016/J.Jpowsour.2014.06.140  0.455
2014 Spanjers CS, Held JT, Jones MJ, Stanley DD, Sim RS, Janik MJ, Rioux RM. Zinc inclusion to heterogeneous nickel catalysts reduces oligomerization during the semi-hydrogenation of acetylene Journal of Catalysis. 316: 164-173. DOI: 10.1016/J.Jcat.2014.05.007  0.403
2014 Nie X, Luo W, Janik MJ, Asthagiri A. Reaction mechanisms of CO2 electrochemical reduction on Cu(1 1 1) determined with density functional theory Journal of Catalysis. 312: 108-122. DOI: 10.1016/J.Jcat.2014.01.013  0.431
2014 Lee K, Lee E, Song C, Janik MJ. 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: 248-259. DOI: 10.1016/J.Jcat.2013.10.006  0.44
2014 Wu L, Sitamraju S, Xiao J, Liu B, Li Z, Janik MJ, Song C. Effect of liquid-phase O3 oxidation of activated carbon on the adsorption of thiophene Chemical Engineering Journal. 242: 211-219. DOI: 10.1016/J.Cej.2013.12.077  0.435
2014 Nie X, Griffin GL, Janik MJ, Asthagiri A. Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions Catalysis Communications. 52: 88-91. DOI: 10.1016/J.Catcom.2014.02.022  0.373
2014 Senftle TP, Van Duin ACT, Janik MJ. Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential Catalysis Communications. 52: 72-77. DOI: 10.1016/J.Catcom.2013.12.001  0.714
2014 Liang T, Cheng YT, Nie X, Luo W, Asthagiri A, Janik MJ, Andrews E, Flake J, Sinnott SB. Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(101̄0) using charge optimized many body potentials Catalysis Communications. 52: 84-87. DOI: 10.1016/J.Catcom.2013.11.033  0.328
2014 Krcha MD, Janik MJ. Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces International Journal of Quantum Chemistry. 114: 8-13. DOI: 10.1002/Qua.24548  0.807
2014 Xiao J, Sitamraju S, Chen Y, Watanabe S, Fujii M, Janik M, Song C. Air-promoted adsorptive desulfurization of diesel fuel over Ti-Ce mixed metal oxides Aiche Journal. 61: 631-639. DOI: 10.1002/Aic.14647  0.41
2013 Shiau HS, Liu W, Colby RH, Janik MJ. Cluster-continuum quantum mechanical models to guide the choice of anions for Li(+)-conducting ionomers. The Journal of Chemical Physics. 139: 204905. PMID 24289377 DOI: 10.1063/1.4832044  0.656
2013 Senftle TP, Meyer RJ, Janik MJ, van Duin AC. Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation. The Journal of Chemical Physics. 139: 044109. PMID 23901962 DOI: 10.1063/1.4815820  0.735
2013 Krcha MD, Janik MJ. Examination of oxygen vacancy formation in Mn-doped CeO2 (111) using DFT+U and the hybrid functional HSE06. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 10120-31. PMID 23848253 DOI: 10.1021/La401747N  0.821
2013 Nie X, Esopi MR, Janik MJ, Asthagiri A. Selectivity of CO(2) reduction on copper electrodes: the role of the kinetics of elementary steps. Angewandte Chemie (International Ed. in English). 52: 2459-62. PMID 23345201 DOI: 10.1002/Anie.201208320  0.332
2013 Senftle TP, Meyer RJ, Janik MJ, Van Duin ACT. Development of a ReaxFF potential for Pd/O and application to palladium oxide formation Journal of Chemical Physics. 139. DOI: 10.1063/1.4815820  0.663
2013 Gao H, Pishney S, Janik MJ. First principles study on the adsorption of CO2 and H 2O on the K2CO3 (001) surface Surface Science. 609: 140-146. DOI: 10.1016/J.Susc.2012.11.014  0.417
2013 Yeh KY, Janik MJ, Maranas JK. Molecular dynamics simulations of an electrified water/Pt(1 1 1) interface using point charge dissociative water Electrochimica Acta. 101: 308-325. DOI: 10.1016/J.Electacta.2013.03.107  0.601
2013 Yeh KY, Restaino NA, Esopi MR, Maranas JK, Janik MJ. The adsorption of bisulfate and sulfate anions over a Pt(1 1 1) electrode: A first principle study of adsorption configurations, vibrational frequencies and linear sweep voltammogram simulations Catalysis Today. 202: 20-35. DOI: 10.1016/J.Cattod.2012.03.011  0.653
2013 Xiao J, Sitamraju S, Chen Y, Janik M, Song C. Air-Promoted Adsorptive Desulfurization over Ti0.9Ce0.1O2Mixed Oxides from Diesel Fuel under Ambient Conditions Chemcatchem. 5: 3582-3586. DOI: 10.1002/Cctc.201300329  0.435
2012 Nie X, Janik MJ, Guo X, Song C. A computational investigation of ring-shift isomerization of sym-octahydrophenanthrene to sym-octahydroanthracene catalyzed by acidic zeolites. Physical Chemistry Chemical Physics : Pccp. 14: 16644-53. PMID 23015038 DOI: 10.1039/C2Cp41824J  0.361
2012 Lee K, Song C, Janik MJ. Ab initio thermodynamics examination of sulfur species present on Rh, Ni, and binary Rh-Ni surfaces under steam reforming reaction conditions. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 5660-8. PMID 22385258 DOI: 10.1021/La300129Z  0.43
2012 Duan Y, Luebke DR, Pennline HW, Li B, Janik MJ, Halley JW. Ab initio thermodynamic study of the CO 2 capture properties of potassium carbonate sesquihydrate, K 2CO 3·1.5H 2O Journal of Physical Chemistry C. 116: 14461-14470. DOI: 10.1021/Jp303844T  0.307
2012 Nie X, Janik MJ, Guo X, Song C. Shape-selective methylation of 2-methylnaphthalene with methanol over H-ZSM-5 zeolite: A computational study Journal of Physical Chemistry C. 116: 4071-4082. DOI: 10.1021/Jp209337M  0.351
2012 Guo J, Janik MJ, Song C. Density functional theory study on the role of ceria addition in Ti xCe 1-xO 2 adsorbents for thiophene adsorption Journal of Physical Chemistry C. 116: 3457-3466. DOI: 10.1021/Jp2063996  0.634
2012 Li R, Krcha MD, Janik MJ, Roy AD, Dooley KM. Ce-Mn oxides for high-temperature gasifier effluent desulfurization Energy and Fuels. 26: 6765-6776. DOI: 10.1021/Ef301386F  0.807
2012 Krcha MD, Mayernick AD, Janik MJ. Periodic trends of oxygen vacancy formation and C-H bond activation over transition metal-doped CeO 2 (1 1 1) surfaces Journal of Catalysis. 293: 103-115. DOI: 10.1016/J.Jcat.2012.06.010  0.819
2012 Mayernick AD, Janik MJ. Corrigendum to “Methane oxidation on Pd–Ceria: A DFT study of the mechanism over Pd Ce1−O2, Pd, and PdO” [J. Catal. 2781 (2011) 16–25] Journal of Catalysis. 286: 299. DOI: 10.1016/J.Jcat.2011.12.001  0.782
2012 Sitamraju S, Janik MJ, Song C. Selectivity of adsorption of thiophene and its derivatives on titania anatase surfaces: A density functional theory study Topics in Catalysis. 55: 229-242. DOI: 10.1007/S11244-012-9807-1  0.426
2011 Yeh KY, Janik MJ. 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: 3399-408. PMID 21898466 DOI: 10.1002/Jcc.21919  0.654
2011 Mayernick AD, Li R, Dooley KM, Janik MJ. Energetics and mechanism for H 2S adsorption by ceria-lanthanide mixed oxides: Implications for the desulfurization of biomass gasifier effluents Journal of Physical Chemistry C. 115: 24178-24188. DOI: 10.1021/Jp206827N  0.808
2011 Guo J, Xie C, Lee K, Guo N, Miller JT, Janik MJ, Song C. 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: 574-582. DOI: 10.1021/Cs2000472  0.594
2011 Mullen GM, Janik MJ. Density functional theory study of alkane-alkoxide hydride transfer in zeolites Acs Catalysis. 1: 105-115. DOI: 10.1021/Cs1000619  0.383
2011 Rostamikia G, Mendoza AJ, Hickner MA, Janik MJ. First-principles based microkinetic modeling of borohydride oxidation on a Au(1 1 1) electrode Journal of Power Sources. 196: 9228-9237. DOI: 10.1016/J.Jpowsour.2011.07.042  0.829
2011 Mayernick AD, Janik MJ. Methane oxidation on Pd-Ceria: A DFT study of the mechanism over Pd xCe1-xO2, Pd, and PdO Journal of Catalysis. 278: 16-25. DOI: 10.1016/J.Jcat.2010.11.006  0.822
2011 Savizi ISP, Janik MJ. Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory Electrochimica Acta. 56: 3996-4006. DOI: 10.1016/J.Electacta.2011.02.013  0.412
2011 Janik MJ, Krcha M, Mayernick AD, Dooley KM. Density functional theory studies of doped ceria systems: Alkane oxidation and desulfurization Acs National Meeting Book of Abstracts 0.79
2011 Janik MJ, Rostamikia G, Hickner MA. First principles guided design of borohydride oxidation electrocatalysts Acs National Meeting Book of Abstracts 0.772
2011 Krcha MD, Mayernick AD, Janik MJ, Dooley KM. Density functional theory evaluation of rare-earth oxides for biomass gasification effluent cleanup 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 0.788
2011 Shiau HS, Liu W, Janik MJ, Colby RH. Cluster-continuum model study to guide the choice of anions for Li +-conducting ionomers Acs National Meeting Book of Abstracts 0.593
2010 Hoster HE, Janik MJ, Neurock M, Behm RJ. Pt promotion and spill-over processes during deposition and desorption of upd-H(ad) and OH(ad) on Pt(x)Ru(1-x)/Ru(0001) surface alloys. Physical Chemistry Chemical Physics : Pccp. 12: 10388-97. PMID 20596565 DOI: 10.1039/C003635H  0.587
2010 Rostamikia G, Janik MJ. Direct borohydride oxidation: Mechanism determination and design of alloy catalysts guided by density functional theory Energy and Environmental Science. 3: 1262-1274. DOI: 10.1039/C0Ee00115E  0.808
2010 Lahiri J, Mayernick A, Morrow SL, Koel BE, Van Duin ACT, Janik MJ, Batzill M. Modification of active sites on YSZ(111) by yttria segregation Journal of Physical Chemistry C. 114: 5990-5996. DOI: 10.1021/Jp9109964  0.814
2010 Mayernick AD, Batzill M, van Duin ACT, Janik MJ. A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia Surface Science. 604: 1438-1444. DOI: 10.1016/J.Susc.2010.05.006  0.802
2010 Rostamikia G, Janik MJ. First principles mechanistic study of borohydride oxidation over the Pt(1 1 1) surface Electrochimica Acta. 55: 1175-1183. DOI: 10.1016/J.Electacta.2009.10.002  0.845
2010 Guo J, Watanabe S, Janik MJ, Ma X, Song C. Density functional theory study on adsorption of thiophene on TiO2 anatase (0 0 1) surfaces Catalysis Today. 149: 218-223. DOI: 10.1016/J.Cattod.2009.05.002  0.611
2010 Lee K, Song C, Janik MJ. Density functional theory study of sulfur tolerance of CO adsorption and dissociation on Rh-Ni binary metals Applied Catalysis a: General. 389: 122-130. DOI: 10.1016/J.Apcata.2010.09.015  0.482
2009 Yeh KY, Wasileski SA, Janik MJ. Electronic structure models of oxygen adsorption at the solvated, electrified Pt(111) interface. Physical Chemistry Chemical Physics : Pccp. 11: 10108-17. PMID 19865766 DOI: 10.1039/B909233A  0.652
2009 Mayernick AD, Janik MJ. Ab initio thermodynamic evaluation of Pd atom interaction with CeO(2) surfaces. The Journal of Chemical Physics. 131: 084701. PMID 19725615 DOI: 10.1063/1.3207283  0.811
2009 Barnette AL, Asay DB, Kim D, Guyer BD, Lim H, Janik MJ, Kim SH. Experimental and density functional theory study of the tribochemical wear behavior of SiO2 in humid and alcohol vapor environments. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 13052-61. PMID 19715327 DOI: 10.1021/La901919Z  0.348
2009 Rostamikia G, Janik MJ. Borohydride oxidation over Au(111): A first-principles mechanistic study relevant to direct borohydride fuel cells Journal of the Electrochemical Society. 156: B86-B92. DOI: 10.1149/1.3010382  0.79
2009 Janik MJ, Taylor CD, Neurock M. First-principles analysis of the initial electroreduction steps of oxygen over Pt(111) Journal of the Electrochemical Society. 156: B126-B135. DOI: 10.1149/1.3008005  0.544
2009 Barnette AL, Asay DB, Janik MJ, Kim SH. Adsorption isotherm and orientation of alcohols on hydrophilic SiO 2 under ambient conditions Journal of Physical Chemistry C. 113: 10632-10641. DOI: 10.1021/Jp901064R  0.336
2009 Janik MJ, Macht J, Iglesia E, Neurock M. Correlating acid properties and catalytic function: a first-principles analysis of alcohol dehydration pathways on polyoxometalates Journal of Physical Chemistry C. 113: 1872-1885. DOI: 10.1021/Jp8078748  0.513
2009 Mayernick AD, Janik MJ. First-principles study of methane electro-oxidation over Pd-ceria catalysts Acs National Meeting Book of Abstracts 0.796
2009 Mayernick AD, Janik MJ. Hydrocarbon electro-oxidation on Pd-ceria: A DFT investigation of the surface structure and catalytic activity Conference Proceedings - 2009 Aiche Annual Meeting, 09aiche 0.314
2008 Neurock M, Janik M, Wieckowski A. A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt. Faraday Discussions. 140: 363-78; discussion 4. PMID 19213327 DOI: 10.1039/B804591G  0.628
2008 Macht J, Janik MJ, Neurock M, Iglesia E. Mechanistic consequences of composition in acid catalysis by polyoxometalate keggin clusters. Journal of the American Chemical Society. 130: 10369-79. PMID 18613662 DOI: 10.1021/Ja803114R  0.542
2008 Wasileski SA, Janik MJ. A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects. Physical Chemistry Chemical Physics : Pccp. 10: 3613-27. PMID 18563222 DOI: 10.1039/B803157F  0.342
2008 Rostamikia G, Janik MJ. A First principles study of direct oxidation of aqueous borohydride on Au and Pt surfaces Ecs Transactions. 16: 1869-1876. DOI: 10.1149/1.2982027  0.815
2008 Mayernick AD, Janik MJ. Methane activation and oxygen vacancy formation over CeO2 and Zr, Pd substituted CeO2 surfaces Journal of Physical Chemistry C. 112: 14955-14964. DOI: 10.1021/Jp805134S  0.832
2008 Janik MJ, Wasileski SA, Taylor CD, Neurock M. First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis Fuel Cell Catalysis: a Surface Science Approach. 93-128. DOI: 10.1002/9780470463772.ch4  0.449
2008 Rostamikia G, Janik MJ. A first principles study of direct electrooxidation of aqueous borohydride on Au and Pt surfaces Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings 0.795
2008 Rostamikia G, Janik MJ. Density functional theory methods for modeling electrocatalysis: Application to borohydride oxidation over Au and Pt(111) Aiche Annual Meeting, Conference Proceedings 0.799
2008 Mayernick AD, Janik MJ. Ab initio studies of ceria-based oxides for direct hydrocarbon oxidation Aiche Annual Meeting, Conference Proceedings 0.791
2007 Macht J, Janik MJ, Neurock M, Iglesia E. Catalytic consequences of composition in polyoxometalate clusters with Keggin structure. Angewandte Chemie (International Ed. in English). 46: 7864-8. PMID 17828722 DOI: 10.1002/Anie.200701292  0.482
2007 Taylor CD, Janik MJ, Neurock M, Kelly RG. Ab initio simulations of the electrochemical activation of water Molecular Simulation. 33: 429-436. DOI: 10.1080/08927020601154207  0.573
2007 Janik MJ, Neurock M. A first principles analysis of the electro-oxidation of CO over Pt(1 1 1) Electrochimica Acta. 52: 5517-5528. DOI: 10.1016/J.Electacta.2007.01.060  0.649
2007 Janik MJ, Taylor CD, Neurock M. First principles analysis of the electrocatalytic oxidation of methanol and carbon monoxide Topics in Catalysis. 46: 306-319. DOI: 10.1007/S11244-007-9004-9  0.61
2006 Rossmeisl J, Nørskov JK, Taylor CD, Janik MJ, Neurock M. Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111). The Journal of Physical Chemistry. B. 110: 21833-9. PMID 17064147 DOI: 10.1021/Jp0631735  0.617
2006 Janik MJ, Bardin BB, Davis RJ, Neurock M. A quantum chemical study of the decomposition of Keggin-structured heteropolyacids. The Journal of Physical Chemistry. B. 110: 4170-8. PMID 16509711 DOI: 10.1021/Jp0553176  0.802
2006 Janik MJ, Davis RJ, Neurock M. A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid Journal of Catalysis. 244: 65-77. DOI: 10.1016/J.Jcat.2006.08.013  0.663
2006 Janik MJ, Davis RJ, Neurock M. A quantum chemical study of tertiary carbenium ions in acid catalyzed hydrocarbon conversions over phosphotungstic acid Catalysis Today. 116: 90-98. DOI: 10.1016/J.Cattod.2006.02.079  0.634
2005 Yang J, Janik MJ, Ma D, Zheng A, Zhang M, Neurock M, Davis RJ, Ye C, Deng F. Location, acid strength, and mobility of the acidic protons in Keggin 12-H3PW12O40: a combined solid-state NMR spectroscopy and DFT quantum chemical calculation study. Journal of the American Chemical Society. 127: 18274-80. PMID 16366582 DOI: 10.1021/Ja055925Z  0.611
2005 Campbell KA, Janik MJ, Davis RJ, Neurock M. Ab initio and microcalorimetric investigations of alkene adsorption on phosphotungstic acid. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 4738-45. PMID 16032898 DOI: 10.1021/La047395A  0.663
2005 Janik MJ, Davis RJ, Neurock M. Anhydrous and water-assisted proton mobility in phosphotungstic acid. Journal of the American Chemical Society. 127: 5238-45. PMID 15810859 DOI: 10.1021/Ja042742O  0.631
2005 Janik MJ, Davis RJ, Neurock M. The relationship between adsorption and solid acidity of heteropolyacids Catalysis Today. 105: 134-143. DOI: 10.1016/J.Cattod.2005.04.014  0.664
2005 Janik MJ, Davis RJ, Neurock M. The Relationship Between Adsorption and Solid Acidity of Heteropolyacids Cheminform. 36. DOI: 10.1002/chin.200537218  0.462
2004 Janik MJ, Davis RJ, Neurock M. A first principles analysis of the location and affinity of protons in the secondary structure of phosphotungstic acid Journal of Physical Chemistry B. 108: 12292-12300. DOI: 10.1021/Jp049843T  0.633
2003 Janik MJ, Campbell KA, Bardin BB, Davis RJ, Neurock M. A computational and experimental study of anhydrous phosphotungstic acid and its interaction with water molecules Applied Catalysis a: General. 256: 51-68. DOI: 10.1016/S0926-860X(03)00388-0  0.787
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