Publications

2025

  1. D. Maiti, M. P. Harold, L. C. Grabow, “Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption“, Surface Science, 122735 [DOI], 2025. Data available in the Texas Data Repository.
  2. P. W. Chen, J. Ratcliff, L. C. Grabow, M. P. Harold*, “Modulated CH4 Oxidation Over PGM/Spinel Oxide Dual Layer Catalysts: Experiments and Modeling”, Chemical Engineering Journal 507, 160405 [DOI], 2025.
  3. A. S. Burte, A. Nair, L. C. Grabow, P. J. Dauenhauer, S. L. Scott, O. A. Abdelrahman*, “CatTestHub: A benchmarking database of experimental heterogeneous catalysis for evaluating advanced materials”, Journal of Catalysis 44, 115902 [DOI], 2025.
  4. M. Moniruzzaman, L. C. Grabow, M. P. Harold*, “Forced Dynamic Operation of Propylene Selective Oxidation to Acrolein on Bismuth-Molybdate Structured Catalysts”, Applied Catalysis A: General 691, 120034 [DOI], 2025.

    2024

  5. H. S. Rauf, Y.-S. Liu, S. P. S. Solanki, E. Deydier, R. Poli*, L. C. Grabow*, E. Harth*, “Unraveling Organoboron/Nickel Ion-Pair Interactions via Benchtop-Stable Carbyl Iminopyridyl NiII Complexes for Olefin Polymerization”, ACS Catalysis 14, 13136–13147 [DOI], 2024.
  6. R. Tran*, L. Huang, Y. Zi, S. Wang, B. M. Comer, X. Wu, S. J. Raaijman, N. K. Sinha, S. Sadasivan, S. Thundiyil, K. B. Mamtani, G. Iyer, L. C. Grabow, L. Lu*, and J. Chen*, “Rational design of oxide catalysts for OER with OC22”, Nanoscale 16, 17090-17101 [DOI], 2024.
  7. M. A. Murphy,S. R. Gathmann, R. Getman, L. C. Grabow, O. A. Abdelrahman, P. J. Dauenhauer*, “Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets”, Chemical Science 15, 13872-13888 [DOI], 2024.
  8. V. V. R. Vempatti, S. Wang*, O. Abdelrahman, P. J. Dauenhauer, and L. C. Grabow*, “Accelerated Steam Methane Reforming by Dynamically Applied Charges”, Journal of Physical Chemistry C 128, 12938–12948 [DOI], 2024.
  9. P. W. Chen, R.-F. Liu, L. C. Grabow, M. P. Harold*, “Water Gas Shift and Methane Steam Reforming Kinetics on Pt+Pd/Al2O3 Monolith”, Industrial & Engineering Chemistry Research 63, 7565-7577 [DOI], 2024.
  10. S. Gathmann, C. Bartel, L. C. Grabow, O. Abdelrahman, C. D. Frisbie, P. J. Dauenhauer*, “Dynamic Promotion of the Oxygen Evolution Reaction via Programmable Metal Oxides”, ACS Energy Letters 9, 2013-2023 [DOI], 2024.
  11. S. P. S. Solanki, Z. Gan, S. Marino, R. J. Davis, W. S. Epling*, and L. C. Grabow*, “Methane partial oxidation under periodic reaction conditions on Pt/Al2O3“, Reaction Chemistry & Engineering 9, 1489 – 1498 [DOI], 2024.
  12. Z. Gan, J. F. Brazdil, L. C. Grabow, and W. S. Epling*, “Propane ammoxidation over a commercial bismuth molybdate-based catalyst using forced dynamic operation”, Applied Catalysis A: General 672, 119585 [DOI], 2024.
  13. S. P. S. Solanki, M. Ambast, A. Gupta, C. Paolucci, M. P. Harold, and L. C. Grabow, “Complete Mechanism for NOx Adsorption and Release on Atomically Dispersed Palladium in Pd-CHA” – ACS ES&T Engineering 4, 209-220 [DOI], 2024.
  14. Y. Song, S. Svadlenak, T. Bathena, M. J. Hazlett, W. S. Epling, K. A. Goulas, and L. C. Grabow, “PdCu alloy catalyst for inhibition-free, low-temperature CO oxidation”, ChemCatChem 16, e202301024 [DOI], 2024.

    2023

  15. P. W. Chen, D. Maiti, R.-F. Liu, L. C. Grabow, and M. P. Harold, “Tailored PGM/spinel oxide catalysts for dynamically enhanced CH4 oxidation”, ACS Engineering Au 4, 193-203 [DOI], 2023. (Editor’s Choice)
  16. A. Mahdavi-Shakib, T. N. Whittaker, T. Yong Yun, K. B. S. Kumar, L. C. Rich, S. Wang, R. M. Rioux, L. C. Grabow, and B. D. Chandler, “The role of surface hydroxyls in the entropy-driven adsorption and spillover of H2 on Au/TiO2 catalyst”, Nature Catalysis 6, 710-719 [DOI], 2023.
  17. D. Parmar, S. H. Cha, C. Huang, H. Chiang, S. Washburn, L. C. Grabow, and J. D. Rimer, “Impact of Medium-Pore Zeolite Topology on Para-Xylene Production from Toluene Alkylation with Methanol”, Catalysis Science & Technology 13, 5227-5236, [DOI], 2023.
  18. D. Nguyen, S. Wang, L. C. Grabow, E. Harth, “Deciphering the Olefin Isomerization-Polymerization Paradox of Palladium(II) Diimine Catalysts: Discovery of Simultaneous and Independent Pathways of Olefin Isomerization and Living Polymerization.”, Journal of the American Chemical Society 145, 9755–9770, [DOI], 2023.
  19. S. Daneshmandi, T. Salavati-fard, M. Adnani, L. Deng, M. Gooch, Z. Wu, L. C. Grabow, C. Chu, Y. Lyu, “Anisotropic Topological Surface States in Thin-Film Monoclinic Ag2Se”, Materials Today Physics 32, 101013, [DOI], 2023.
  20. D. S. Mallapragada, Y. Dvorkin, M. Modestino, D. V. Esposito, W. Smith, B.-M. Hodge, M. P. Harold, V. M. Donnelly, A. Nuz, C. Bloomquist, K. Baker, L. C. Grabow, Y. Yan, N. N. Rajput, R. Hartman, E. J. Biddinger, E. Aydil, and A. Taylor, “Decarbonization of the Chemical Industry through Electrification: Barriers and Opportunities”, Joule 7, 23–41 [DOI], 2023. Preprint available on ChemRxiv.

    2022

  21. R. L. Hartman, L. C. Grabow, “Editorial overview: Data-centric catalysis and reaction engineering,” Current Opinion in Chemical Engineering 38, 100875 [DOI], 2022.
  22. X. Zhao, Q. Ning, L. C. Grabow, J. D. Rimer, P. Bollini, “Carbonate dimorphism, and the reinterpretation of rates of lattice and excess oxygen-driven catalytic cycles”, Journal of Catalysis 416, 423–438 [DOI], 2022.

  23. T. M. Onn, S. Gathmann, S. Guo, S. P. Solanki, A. Walton, B. Page, G. Rojas, M. Neurock, L. C. Grabow, K. A. Mkhoyan, O. A. Abdelrahman, C. D. Frisbie, and P. Dauenhauer, “Platinum graphene catalytic condenser for millisecond programmable metal surfaces”, Journal of the American Chemical Society 144, 48, 22113–22127 [DOI], 2022. Preprint available on ChemRxiv.
  24. D. Parmar, S. Cha, T. Salavati-fard, A. Agarwal, H. Chiang, S. Washburn, J. Palmer, L. C. Grabow, J. D. Rimer, “Spatiotemporal Coke Coupling Enhances Para-Xylene Selectivity in Highly Stable MCM-22 Catalysts”, Journal of the American Chemical Society 144, 7861-7870 [DOI], 2022.

  25. T. Bathena, T. Phung, S. Svadlenak, Y. Liu, L. C. Grabow, K. Goulas, “Oxygenate Reactions over PdCu and PdAg Catalysts: Distinguishing Electronic and Geometric Effects on Reactivity and Selectivity”, ACS Catalysis 12, 5766-5775 [DOI], 2022. Preprint available on ChemRxiv.

  26. K. Rao, L. C. Grabow, J. P. Muñoz-Pérez, D. Alarcón-Ruales, R. B. R. Azevedo, “Sea Turtle Facial Recognition Using Map Graphs of Scales”, (submitted), Preprint available on BioRxiv [DOI], 2022.
  27. P. W. Chen, D. Maiti, R.-F. Liu, L. C. Grabow, and M. P. Harold, “Ch4 steam reforming on Pt + Pd/Al2O3 Monolith: Impact of Mn0.5Fe2.5O4 spinel addition.” Catalysis Science & Technology; 12, 2618–2633 [DOI], 2022. Preprint available on Catalysis Science & Technology.

  28. X. Li and L. C. Grabow, “Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions”, Catalysis Today 387, 150-158 [DOI], 2022. Preprint available on ChemRxiv.

    2021

  29. S. Daneshmandi, Y. Lyu, T. Salavati-fard, H. Yuan, M. Adnani, L. C. Grabow, C.-W. Chu, “Atomic Properties of Monoclinic Ag2Se Thin Film Grown on SrTiO3 Substrate by Molecular Beam Epitaxy”, Journal of Physical Chemistry Letters 12, 4140-4147 [DOI], 2021

  30. K. Ahmadi, N. Dole, D. Wu, T. Salavati-fard, L. C. Grabow, F. R. Hernandez, and S. R. Brankovic, “Electroless Pb Monolayer Deposition – Prelude for Further Advances in Catalyst Monolayer Synthesis via Surface Limited Redox Replacement Reaction”, ACS Catalysis 11, 4650-4659 [DOI], 2021

  31. M. Adnani, M. Gooch, L. Deng, S. Agrestini, J. Herrero-Martin, H.C. Wu, C.K. Chang, T. Salavati-fard, N. Poudel, J. L. Garcia-Munoz, S. Daneshmandi, Z. Wu, L. C. Grabow, Y.C. Lai, H.D. Yang, E. Pellegrin, and C.-W. Chu, “Magnetocapacitance Effect and Magnetoelectric Coupling in Type-II Multiferroic HoFeWO6“, Physical Review B 103, 094110 [DOI], 2021
  32. A. Mahdavi-Shakib, K. B. Sravan Kumar, T. N. Whittaker, T. Xie, L. C. Grabow, R. M Rioux, and B. D. Chandler, “Kinetics of H2 Adsorption at the Metal-Support Interface of Au/TiO2 Catalysts probed by Broad Background IR Absorbance”, Angewandte Chemie 133, 7814-7822 [DOI], Angewandte Chemie International Edition 60, 7735-7743 [DOI], 2021
  33. M. Ambast, A. Gupta, B. Md. Mushfikur Rahman, L. C. Grabow, M P. Harold, “NOx Adsorption with CO and C2H4 on Pd/SSZ-13:  Experiments and Modeling”, Applied Catalysis B: Environmental 285, 119871 [DOI], 2021

    2020

  34. Y. Xu, L. C. Grabow, “Catalytic Encounters at the Molecular Level : Gabor A . Somorjai Award Symposium for Creative Research in Catalysis in Honor of Professor Manos Mavrikakis“, Topics in Catalysis 63, 617 [DOI], 2020
  35. H. Demir, L. C. Grabow, “Enhancing Technological Applications through Density Functional Theory Modeling of Nanomaterials”, ACS Applied Nano Naterials 3, 6127–6130 [DOI], 2020
  36. Y. Zhou, H. Thirumalai, S. K. Smith, K. H. Whitmire, J. Liu, A. I. Frenkel, L. C. Grabow, J. D. Rimer, “Ethylene Dehydroaromatization over Ga-ZSM-5 Catalysts: Nature and Role of Gallium Speciation”, Angewandte Chemie 132, 19760-19769 [DOI], Angewandte Chemie International Edition 59, 19592-19601 [DOI], 2020

  37. K. Rao, Y. Yao, L. C. Grabow, “Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks”, Advanced Theory and Simulations 3, 2000097 [DOI], 2020. Preprint available in ChemRxiv.
  38. K. Mandal, Y. Gu, K. Westendorff, S. Li, J. Pihl, L. C. Grabow, W. Epling, C. Paolucci, “Condition-Dependent Pd Speciation and NO adsorption in Pd/Zeolites”, ACS Catalysis 10, 12801-12818 [DOI], 2020

  39. T. Salavati-Fard, R. F. Lobo, L. C. Grabow, “Linking Low and High Temperature NO Oxidation Mechanisms over Brønsted Acidic Chabazite to Dynamic Changes of the Active Site”, Journal of Catalysis 389, 195-206 [DOI], 2020

  40. K. Rao, Q. K. Do, K. Pham, D. Maiti, L. C. Grabow, “Extendable Machine Learning Model for the Stability of Single Atom Alloys”, Topics in Catalysis 63, 728-741 [DOI], 2020
  41. K. B. S. Kumar, T. Whittaker, C. Peterson, L. C. Grabow, B. D. Chandler, “Water Poisons H2 Activation at the Au-TiO2 Interface by Suppressing Electron Transfer between Au and Titania”, Journal of the American Chemical Society 142, 5760-5772 [DOI], 2020

  42. M. Ambast, K. Karinshak, B. Md. Mushfikur Rahman, L. C. Grabow, and M. P. Harold, “Passive NOx Adsorption on Pd/H-ZSM-5: Experiments and Modeling”, Applied Catalysis B 269, 118802 [DOI], 2020

    2019

  43. A. Mahdavi-Shakib, J.-M. Arce-Ramos, R. N. Austin, T. Schwartz, L. C. Grabow, B. Frederick, “Frequencies and Thermal Stability of Isolated Surface Hydroxyls on Pyrogenic TiO2 Nanoparticles”, Journal of Physical Chemistry C 123, 24533-24548 [DOI], 2019
  44. H. Thirumalai, J. D. Rimer, L. C. Grabow, “Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐exchanged Zeolites”, ChemCatChem 11, 5055-5067 [DOI], 2019
  45. Q. K. Do, H.-V. Tran, S. Wang, L. C. Grabow, “The Synergy of Dilute Pd and Surface Oxygen Species for Methane Upgrading on Au3Pd(111)”, Energy Technology, 1900732 [DOI], 2019
  46. S. Husremovic, A. Mahdavi-Shakib, S. Banerjee, S. Ki, J. Glynn, L. Babb, J. Sempel, I. Stavrinoudis, J. M. Arce Ramos, L. C. Grabow, T. J. Schwartz, R. Nelson, A. Zangiabadi, K. Barmak, S. J. L. Billinge, B. G. Frederick, R. N. Austin, “Titania surface chemistry and its influence on supported metal catalysts”, Polyhedron 170, 41-50 [DOI], 2019
  47. J. E. Bruno, N. S. Dwarica, A. Hüther, K.B. Sravan Kumar, Z. Chen, C. S. Guzman, E. R. Hand, W. C. Moore, R. M. Rioux, L. C. Grabow, B. D. Chandler, “On the Limited Role of Electronic Support Effects in Selective Alkyne Hydrogenation: A Kinetic Study of Au/MOx Catalysts Prepared from Oleylamine-Capped Colloidal Nanoparticles”, ChemCatChem 11, 1650-1664 [DOI], 2019 (featured in “A Decade of Catalysis brought to you by ChemPubSoc Europe”)

  48. P. Hu, Y. Zhang, X. Chi, K. Rao, F. Hao, H. Dong, F. Guo, Y. Ren, L.C. Grabow, Y. Yao, “Stabilizing the Interface between Sodium Metal Anode and Sulfide Solid-State Electrolyte with a Polymer-Cellulose Interlayer”, ACS Applied Materials & Interfaces 11, 9672-9678 [DOI], 2019

    2018

  49. T. Whittaker, S. Kumar K. B., C. Peterson, M. Pollock, L. C. Grabow, B. D. Chandler, “H2 Oxidation over Supported Au Nanoparticle Catalysts: Evidence for Heterolytic H2 Activation at the Metal-Support Interface”, Journal of the American Chemical Society 140, 16469–16487 [DOI], 2018
  50. Y. Song, L. C. Grabow, “Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions”, Industrial & Engineering Chemistry Research 57, 12715–12725 [DOI], 2018 (selected as cover artwork)

  51. D. E. Schipper, Z. Zhao, H. Thirumalai, A. P. Leitner, S. L. Donaldson, A. Kumar, F. Qin, Z. Wang, L. C. Grabow, J. Bao, K. H. Whitmire, “Effects of Catalyst Phase on the Hydrogen Evolution Reaction of Water Splitting: Preparation of Phase-Pure Films of FeP, Fe2P, and Fe3P and their Relative Catalytic Activities”, Chemistry of Materials 30, 3588–3598 [DOI], 2018
  52. S. Kasiraju, L. C. Grabow, “Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?”, AIChE Journal 64, 3121–3133 [DOI], 2018
  53. Y. Jangjou, Q. Do, Y. Gu, L.-G. Lim, H. Sun, D. Wang, A. Kumar, J. Li, L. C. Grabow, W. S. Epling, “On the nature of Cu active centers in Cu-SSZ-13 and their responses to SO2 exposure”, ACS Catalysis 8, 1325-1337 [DOI], 2018
  54. S. Guo, K. Heck, S. Kasiraju, H. Qian, Z. Zhao, L. C. Grabow, J. Miller, M. Wong, “Insights into Nitrate Degradation over Indium-decorated Palladium Nanoparticle Catalysts”, ACS Catalysis 8, 503-515 [DOI], 2018
  55. K. A. Goulas, Y. Song, G. R. Johnson, J. P. Chen, A. A. Gokhale, L. C. Grabow, F. D. Toste, “Selectivity Tuning over Monometallic and Bimetallic Dehydrogenation Catalysts: Effects of Support and Particle Size “, Catalysis Science & Technology 8, 314-327 [DOI], 2018

    2017

  56. Z. Zhao, F. Qin, S. Kasiraju, L. Xie, Md K. Alam, S. Chen, D. Wang, Z. Ren, Z. Wang, L. C. Grabow, J. Bao, “Vertically Aligned MoS2/Mo2C hybrid Nanosheets Grown on Carbon Paper for Efficient Electrocatalytic Hydrogen Evolution”, ACS Catalysis 7, 7312-7318 [DOI], 2017
  57. Q. Yuan, H. A. Doan, L. C. Grabow, S. R. Brankovic, “Finite Size Effects in Sub-Monolayer Catalysts investigated by CO Electrosorption on PtsML/Pd(100)”, Journal of the American Chemical Society 139, 13676–13679 [DOI], 2017
  58. Z. Zhao, D. E. Schipper, A. Leitner, H. Thirumalai, J.-H. Chen, L. Xie, F. Qin, M. Alam, L. C. Grabow, S. Chen, D. Wang, Z. Ren, Z. Wang, K. Whitmire, J. Bao, “Bifunctional Metal Phosphide FeMnP Nanoplatelets from Single Source Metal Organic Chemical Vapour Deposition for Efficient Overall Water Splitting”, Nano Energy 39, 444-453 [DOI], 2017
  59. T. O. Omotoso, B. Baek, L. C. Grabow, S. P. Crossley, “Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene”, ChemCatChem 9, 2642-2651 [DOI], 2017 (selected as cover artwork and profile)

  60. M.-F. Hsieh, Y. Zhou, H. Thirumalai, L. C. Grabow, J. D. Rimer, “Ag-promoted Dehydroaromatization of Ethylene over ZSM-5 Catalysts”, ChemCatChem 9, 1675-1682 [DOI], 2017
  61. H. A. Doan, M. K. Sharma, W. S. Epling, L. C. Grabow, “From Active Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation”, ChemCatChem 9, 1594-1600 [DOI], 2017 (selected as cover artwork and profile)

  62. B. Baek, A. Aboiralor, J. D. Massa, S. Wang, P. Kharidehal, L. C. Grabow, “Strategy to Improve Catalytic Trend Predictions for Methane Oxidation and Reforming”, AIChE Journal 63, 66-77 [DOI], 2017

    2016

  63. M. D. Oleksiak, A. Ghorbanpour, M. T. Conato, B. P. McGrail, L. C. Grabow, R. K. Motkuri, J. D. Rimer, “Novel Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separations”, Chemistry – A European Journal 22, 16078-16088 [DOI], 2016 (selected as cover artwork and profile)

  64. H. V. Tran, H. A. Doan, B. D. Chandler, L. C. Grabow, “Water-assisted oxygen activation during selective oxidation reactions”, Current Opinion in Chemical Engineering 13, 100-108 [DOI], 2016
  65. J. Shuai, H. D. Yoo, Y. Liang, Y. Li, Y. Yao, L. C. Grabow, “Density Functional Theory Study of Li, Na, and Mg Intercalation and Diffusion in MoS2 with Controlled Interlayer Spacing”, Materials Research Express 3, 064001 [DOI], 2016
  66. K. A. Goulas, S. Sreekumar, Y. Song, P. Kharidehal, G. Gunbas, P. J. Dietrich, G. R. Johnson, Y. C. Wang, A. M. Grippo, L. C. Grabow, A. A. Gokhale, D. F. Toste, “Synergistic Effects in Bimetallic Palladium-Copper Catalysts Improve Selectivity in Oxygenate Coupling Reactions”, Journal of the American Chemical Society 138, 6805-6812 [DOI], 2016
  67. A. Ghorbanpour, J. D. Rimer, L. C. Grabow, “Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Al Distribution”, ACS Catalysis 6, 2287–2298 [DOI], 2016

    2015

  68. R. Nelson, B. Baek, P. Ruiz, B. Goundie, A. Brooks, M. C. Wheeler, B. G. Frederick, L. C. Grabow, R. Narehood Austin, “Experimental And Theoretical Insights Into The Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism Of Phenol Over Ru/TiO2“, ACS Catalysis 5, 6509–6523 [DOI], 2015
  69. J. Arce-Ramos, L. C. Grabow, B. Handy, M.-G. Cardenas-Galindo, “Nature of acid sites in silica-supported zirconium oxide: a combined experimental and periodic DFT study”, The Journal of Physical Chemistry C 119, 15150–15159 [DOI], 2015
  70. A. Ghorbanpour, A. Gumidyala, L. C. Grabow, S. P. Crossley, J. D. Rimer, “Epitaxial Growth of ZSM-5@Silicalite-1: A Core-Shell Zeolite Designed with Passivated Surface Acidity”, ACS Nano 9, 4006–4016 [DOI], 2015
  71. L. C. Grabow, Q. Yuan, H. A. Doan, S. R. Brankovic, “Novel 2D RuPt Core-Edge Nanocluster Catalyst for CO Electro-oxidation”, Surface Science 640, 50-58 [DOI], 2015, featured as cover page image

  72. Y. Liang, H. D. Yoo, Y. Li, J. Shuai, H. A. Calderon, Francisco C. Robles Hernandez, L. C. Grabow, Y. Yao, “Interlayer-Expanded Molybdenum Disulfide Nanocomposites for Electrochemical Magnesium Storage”, Nano Letters 15, 2194–2202 [DOI], 2015

    2014

  73. J. Saavedra, H. A. Doan, C. J. Pursell, L. C. Grabow, B. D. Chandler, “The critical role of water at the gold-titania interface in catalytic CO oxidation”, Science 345, 1599-1602 [DOI], 2014
  74. A. Ghorbanpour, J. D. Rimer, L. C. Grabow, “Periodic, vdW-corrected density functional theory investigation of the effect of Al siting in H-ZSM-5 on chemisorption properties and site-specific acidity”, Catalysis Communications 52, 98-102 [DOI], 2014
  75. P. G. Moses, L. C. Grabow, E. M. Fernandez, B. Hinnemann, H. Topsøe, K. G. Knudsen, J. K. Nørskov, “Trends in hydrodesulfurization catalysis based on realistic surface models”, Catalysis Letters 144, 1425–1432 [DOI] , 2014
  76. P. Rubert-Nason, M. Mavrikakis, C. T. Maravelias, L. C. Grabow, L. T. Biegler, “Advanced solution methods for microkinetic models of catalytic reactions: A methanol synthesis case study”, AIChE Journal 60, 1336-1346 [DOI], 2014

    2013

  77. H. Zeuthen, W. Kudernatsch, G. Peng, L. R. Merte, L. K. Ono, L. Lammich, Y. Bai, L. C. Grabow, M. Mavrikakis, S. Wendt, F. Besenbacher, “Structure of Stoichiometric and Oxygen-Rich Ultrathin FeO(111) Films Grown on Pd(111)” ,The Journal of Physical Chemistry C 117, 15155-15163 [DOI], 2013
  78. J. Varley, H. A. Hansen, N. Ammitzbøll, L. C. Grabow, A. A. Peterson, J. Rossmeisl, J. K. Nørskov, “Ni-Fe-S cubanes in CO2 reduction electrocatalysis: A DFT study”, ACS Catalysis 3, 2640-2643 [DOI], 2013

    2012

  79. A. A. Peterson, L. C. Grabow, T. P. Brennan, B. Shong, C. Ooi, D. M. Wu, C. W. Li, A. Kushwaha, A. J. Medford, F. Mbuga, L. Li, J. K. Nørskov, “Finite-size effects in O and CO adsorption for the late transition metals”, Topics in Catalysis 55, 1276-1282 [DOI], 2012
  80. B. D. Chandler, S. Kendell, H. Doan, R. Korkosz, L. C. Grabow, C. J. Pursell, “NaBr Poisoning of Au/TiO2 Catalysts: Effects on Kinetics, Poisoning Mechanism, and Estimation of the Number of Catalytic Active Sites”, ACS Catalysis 2​, 684-694 [DOI], 2012
  81. L. C. Grabow, “When Outliers Make All The Difference”, ChemCatChem 4, 1887-1888 [DOI], 2012
  82. L. C. Grabow, B. Hvolbæk, H. Falsig, J. K. Nørskov, “Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters”, Topics in Catalysis 55, 336-344 [DOI], 2012
  83. L. R. Merte, G. Peng, R. Bechstein, F. Rieboldt, C. A. Farberow, L. C. Grabow, W. Kudernatsch, S. Wendt, E. Laegsgaard, M. Mavrikakis, F. Besenbacher, “Water-Mediated Proton Hopping on an Iron Oxide Surface”, Science 336​, 889-893 [DOI], 2012

    2011

  84. L. C. Grabow, F. Studt, F. Abild-Pedersen, V. Petzold, J. Kleis, T. Bligaard, J. K. Nørskov, “Descriptor-based Analysis applied to HCN synthesis from NH3 and CH4”, Angewandte Chemie International Edition 50, 4601-4605, Angewandte Chemie 123, 4697-4701 [DOI], 2011
  85. L. C. Grabow, M. Mavrikakis, “On the mechanism of methanol synthesis on Cu through CO and CO2 hydrogenation”, ACS Catalysis 1, 365-384 [DOI], 2011 (As of March/April 2016, this highly cited paper received enough citations to place it in the top 1% of the academic field of Chemistry based on a highly cited threshold for the field and publication year. Data from Essential Science Indicators℠)

  86. L. R. Merte, J. Knudsen, F. M. Eichhorn, S. Porsgaard, H. Zeuthen, L. C. Grabow, E. Lægsgaard, H. Bluhm, M. Salmeron, M. Mavrikakis, F. Besenbacher, “CO-induced embedding of Pt adatoms in a partially-reduced FeOx film on Pt(111)”, Journal of the American Chemical Society 133, 10692-10695 [DOI], 2011
  87. L. R. Merte, L. C. Grabow, G. Peng, J. Knudsen, H. Zeuthen, W. Kudernatsch, S. Porsgaard, E. Lægsgaard, M. Mavrikakis, F. Besenbacher, “Tip-Dependent Scanning Tunneling Microscopy Imaging of Ultrathin FeO Films on Pt(111)”, The Journal of Physical Chemistry C 115, 2089-2099 [DOI], 2011

    2010

  88. J. Knudsen, L. R. Merte, L. C. Grabow, F. M. Eichhorn, S. Porsgaard, H. Zeuthen, R. T. Vang, E. Lægsgaard, M. Mavrikakis, F. Besenbacher, “Reduction of FeO/Pt(111) thin films by exposure to atomic hydrogen”, Surface Science 604, 11-20 [DOI], 2010
  89. L. C. Grabow, B. Hvolbæk, J. K. Nørskov, “Understanding trends in catalytic activity: The effect of adsorbate-adsorbate interactions for CO oxidation over transition metals”, Topics in Catalysis 53, 298-310 [DOI], 2010
  90. S. Wang, B. Temel, G. Jones, L. C. Grabow, F. Studt, T. Bligaard, F. Abild-Pedersen, C. Christensen, J. K. Nørskov, “Universal Brønsted-Evans-Polanyi Relations for C-C, C-O, CN, N-O, N-N, and O-O Dissociation Reactions”, Catalysis Letters 141, 370-373 [DOI], 2010

    2009

  91. L. C. Grabow, J. J. Uhlrich, T. F. Kuech, M. Mavrikakis, “Effectiveness of in-situ NH3 annealing treatments for the removal of oxygen from GaN(0001) surfaces” Surface Science 603, 387-399 [DOI], 2009
  92. L. R. Merte, J. Knudsen, L. C. Grabow, R. T. Vang, E. Lægsgaard, M. Mavrikakis, F. Besenbacher, “Correlating STM contrast and atomic-scale structure by chemical modification: Vacancy dislocation loops on FeO/Pt(111)”, Surface Science Letters 603, L15-L18 [DOI], 2009

    2008

  93. J.J. Uhlrich, L. C. Grabow, M. Mavrikakis, T. F. Kuech, “Practical Surface Treatments and Surface Chemistry of n-Type and p-Type GaN”, Journal of Electronic Materials 37, 439-447 [DOI], 2008
  94. L. C. Grabow, A. A. Gokhale, S. Evans, J. A. Dumesic, M. Mavrikakis, “Mechanism of the water gas shift reaction on Pt: First principles, experiments, and microkinetic modeling”, The Journal of Physical Chemistry C 112, 4608-4617 [DOI], 2008
  95. L. C. Grabow, M. Mavrikakis, “Nanocatalysis Beyond the Gold-Rush Era”, Angewandte Chemie International Edition 47, 7390-7392 [DOI], Angewandte Chemie 120, 7500-7502 [DOI], 2008
  96. N. Schumacher, K. Andersson, L. C. Grabow, M. Mavrikakis, J. Nerlov, I. Chorkendorff, “Interaction of carbon dioxide with Cu overlayers on Pt(111)”, Surface Science 602, 702-711 [DOI], 2008
  97. S. Seo, L. C. Grabow, M. Mavrikakis, R. J. Hamers, N. J. Thompson, P. Evans, “Molecular-scale structural distortions near vacancies in pentacene”, Applied Physics Letters 92, 153313 [DOI], 2008

    2006

  98. L. C. Grabow, Y. Xu, M. Mavrikakis, “Lattice strain effects on the CO oxidation on Pt(111)”, Physical Chemistry Chemical Physics 8, 3369-3374 [DOI], 2006, featured as cover page image

    2005

  99. N. Schumacher, A. Boisen, S. Dahl, A. A. Gokhale, S. Kandoi, L. C. Grabow, J. A. Dumesic, M. Mavrikakis, I. Chorkendorff, “Trends in low temperature water-gas shift reactivity on transition metals”, Journal of Catalysis 229, 265-275 [DOI], 2005

    2004

  100. S. Kandoi, A. A. Gokhale, L. C. Grabow, J. A. Dumesic, M. Mavrikakis, “Why Au and Cu Are More Selective Than Pt for Preferential Oxidation of CO at Low Temperature”, Catalysis Letters 93, 93-100 [DOI], 2004

Book Chapters

    1. Lars C. Grabow, “Computational Catalyst Screening” in “Computational Catalysis” edited by A. Asthagiri and M. J. Janik. RSC Catalysis Series, Cambridge, UK [DOI], 2014