Journal Publications




  1. 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", submitted, 2017

  2. 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 [DOI], 2017

  3. 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 [DOI], 2017

  4. 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", submitted, 2017

  5. 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

  6. 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", submitted, 2017

  7. 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)

  8. 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

  9. 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)

  10. 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 J. 63, 66-77 [DOI], 2017

  11. 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", Chem. Eur. J. 22, 16078-16088 [DOI], 2016 (selected as cover artwork and profile)

  12. H. V. Tran, H. A. Doan, B. D. Chandler, L. C. Grabow, "Water-assisted oxygen activation during selective oxidation reactions", Curr. Opin. Chem. Eng. 13, 100-108 [DOI], 2016

  13. 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", Mater. Res. Express 3, 064001 [DOI], 2016

  14. 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", J. Am. Chem. Soc. 138, 6805-6812 [DOI], 2016

  15. 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 Catal. 6, 2287–2298 [DOI], 2016

  16. 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 Catal. 5, 6509–6523 [DOI], 2015

  17. J. Arce-Ramos, L. C. Grabow, B. Handy, M.-G. Cardenas-Galindo, "On the Nature of Acid Sites in t-ZrO2/SiO2 Mixed Oxide: A Combined Experimental and Periodic DFT Study", J. Phys. Chem. C 119, 15150–15159 [DOI], 2015

  18. 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

  19. L. C. Grabow, Q. Yuan, H. A. Doan, S. R. Brankovic, "Novel 2D RuPt Core-Edge Nanocluster Catalyst for CO Electro-oxidation", Surf. Sci. 640, 50-58 [DOI], 2015, featured as cover page image

  20. 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

  21. 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

  22. 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”, Catal. Comm. 52, 98-102 [DOI], 2014

  23. 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”, Catal. Lett. 144, 1425–1432 [DOI] , 2014

  24. 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 J. 60, 1336-1346 [DOI], 2014

  25. 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)” , J. Phys. Chem. C 117, 15155-15163 [DOI], 2013

  26. 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 Catal. 3, 2640-2643 [DOI], 2013

  27. 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”, Top. Catal. 55, 1276-1282 [DOI], 2012

  28. 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 Catal. 2​, 684-694 [DOI], 2012

  29. L. C. Grabow, "When Outliers Make All The Difference", ChemCatChem 4, 1887-1888 [DOI], 2012

  30. L. C. Grabow, B. Hvolbæk, H. Falsig, J. K. Nørskov, "Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters", Top. Catal. 55, 336-344 [DOI], 2012

  31. 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

  32. 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”, Angew. Chem. Int. Ed. 50, 4601-4605, Angew. Chem. 123, 4697-4701 [DOI], 2011

  33. L. C. Grabow, M. Mavrikakis, “On the mechanism of methanol synthesis on Cu through CO and CO2 hydrogenation”, ACS Catal. 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℠)

  34. 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)”, J. Am. Chem. Soc. 133, 10692-10695 [DOI], 2011

  35. 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)”, J. Phys. Chem. C 115, 2089-2099 [DOI], 2011

  36. 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”, Surf. Sci. 604, 11-20 [DOI], 2010

  37. 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”, Top. Catal. 53, 298-310 [DOI], 2010

  38. 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”, Catal. Lett. 141, 370-373 [DOI], 2010

  39. 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” Surf. Sci. 603, 387-399 [DOI], 2009

  40. 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)”, Surf. Sci. Lett. 603, L15-L18 [DOI], 2009

  41. J.J. Uhlrich, L. C. Grabow, M. Mavrikakis, T. F. Kuech, “Practical Surface Treatments and Surface Chemistry of n-Type and p-Type GaN”, J. Elec. Mat. 37, 439-447 [DOI], 2008

  42. 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”, J. Phys. Chem. C 112, 4608-4617 [DOI], 2008

  43. L. C. Grabow, M. Mavrikakis, “Nanocatalysis Beyond the Gold-Rush Era”, Angew. Chem. Int. Ed. 47, 7390-7392 [DOI], Angew. Chem. 120, 7500-7502 [DOI], 2008

  44. N. Schumacher, K. Andersson, L. C. Grabow, M. Mavrikakis, J. Nerlov, I. Chorkendorff, “Interaction of carbon dioxide with Cu overlayers on Pt(111)”, Surf. Sci. 602, 702-711 [DOI], 2008

  45. S. Seo, L. C. Grabow, M. Mavrikakis, R. J. Hamers, N. J. Thompson, P. Evans, “Molecular-scale structural distortions near vacancies in pentacene”, Appl. Phys. Lett. 92, 153313 [DOI], 2008

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

  47. 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”, J. Cat. 229, 265-275 [DOI], 2005

  48. 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”, Catal. Lett. 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