Faculty

Dr. Lars C. Grabow
Dr. Lars C. Grabow

Dan Luss Professor
Professor of Chemistry

Office Location: S339, Engineering Bldg 1
Phone: 713-743-4326   |   Fax: 713-743-4323
Email: grabow [at] uh.edu
Simulated STM images of FeO/Pt(111)

Education: 

Postdoctoral Fellow, Technical University of Denmark (DTU), Denmark (2010)
Ph.D. Chemical and Biological Engineering, Ph.D. Minor in Computer Science, University of Wisconsin (2008)
Dipl.-Ing. Chemical Engineering, University of Stuttgart, Germany (2003)

Professional Experience: 

Physical Science Research Associate, Stanford University (2011)

BIo: 

Dr. Grabow received his PhD in Chemical Engineering from the University of Wisconsin in 2008, followed by postdoctoral appointments at the Technical University of Denmark and Stanford University. His expertise is the application of electronic structure calculations, kinetic modeling, data science and transient kinetic characterization to problems in heterogeneous catalysis, surface science and electrochemical energy storage. His papers have been cited more nearly 5,000 times and he was elected into the 2018 Class of Influential Researchers by Industrial and Engineering Chemistry (IE&C) Research. Prof. Grabow won the prestigious U.S. Department of Energy (DOE) Early Career Award (2014) and the NSF CAREER Award (2015), the Excellence in Research Award at the assistant professor level from the University of Houston (2017), among others. He currently serves as Chair of the Southwest Catalysis Society (SWCS), as Editor of Surface Science and on the International Advisory Board of ChemCatChem. He has previously served as (Vice/Past) Chair of the AIChE Catalysis and Reaction Engineering (CRE) Division and and is a past member of the Early Career Advisory Board of ACS Catalysis.

Courses: 

CHEE 3321 Analytical Methods for Chemical Engineers (Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, Spring 2018, Fall 2018, Fall 2020)

CHEE 3333 Chemical Engineering Thermodynamics II (Fall 2012, Fall 2014, Fall 2016)

CHEE 3334 Statistical and Numerical Techniques (Spring 2021)

CHEE 5397 Selected Topics: Fundamentals of Catalysis (Fall 2015, Fall 2017, Spring 2020)

CHEE 6365 Fundamentals of Catalysis (Fall 2011, Fall 2013, Fall 2015, Fall 2017, Spring 2020)

Research Interests: 

Methane Activation and Conversion

Natural gas is an abundant resource in the U.S. but its use is currently limited to electricity generation and hydrogen generation through
steam-reforming. Using natural gas in internal combustion engines is easily feasible, however, the exhaust emissions are rich in methane, which is a potent green house gas. For natural gas powered vehicles to take over a larger market share, new emissions control
catalysts are needed. Alternatively, methane can be used as C1 feedstock for the catalytic production of hydrocarbons, olefins, alcohol, aromatics and many other chemicals.

The main challenge in any methane conversion process is the initial activation of methane, or breaking
 the strong C-H bond (435 kJ/mol). As of today, the potential for methane as a feedstock for the production of useful chemicals has not yet been fully realized and an economically viable methane to higher value chemicals upgrade process could revolutionize the chemical industry. The CCIC group uses computational catalyst screening techniques to find new catalyst formulations that lower the required temperature for C-H bond activation, which will improve the conversion during methane combustion in an exhaust catalytic converter, 
and increase the selectivity to the desired products, when methane is used as feedstock. The types of catalytic systems include metal alloys, metal/metal-oxide interfaces, and zeolites.

Unifying Principles in Hydrotreating Catalysis

Fast pyrolysis of biomass, a renewable and sustainable resource, is a promising low-cost technology that produces bio-oil suitable for use as transportation fuel after an appropriate upgrade step. The upgrade can be achieved by reducing the high oxygen content of up to 35 – 40 wt.% through hydrotreatment over heterogeneous catalysts, but the complexity of bio-oils with ca. 400 different oxygenated compounds and the fact that this technology has only recently gained interest are both responsible for the lack of fundamental knowledge in this field. In contrast, the petroleum industry has been using hydrotreating reactors with cobalt and nickel promoted molybdenum sulfide based catalysts for the removal of sulfur impurities for decades, and the catalyst structure, nature of the active site, and elementary reaction steps are largely understood.

Our group's efforts build on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. Electronic structure simulations and kinetic modeling will be used to improve our mechanistic understanding of bio-oil hydrotreatment and to derive characteristic catalyst properties that are responsible for high activity and selectivity. From the resulting structure-function relationships we can extract common features of hydrotreating catalysts and develop unifying principles that lead to the accelerated design of novel materials for bio-oil upgrade.

Vehicle Emissions Control

Advanced combustion engines provide more fuel flexibility, higher net efficiencies, and lower NOx and particulate matter emissions than current diesel engine technologies. However, the exhaust gas must still be treated to meet emissions regulation standards. Catalytic converters for traditional gasoline and diesel vehicle exhaust aftertreatment exist, but the emerging advanced engines technologies pose new challenges to the catalytic converter. For example, higher efficiency implies that less waste heat is produced and the exhaust must be treated at a lower temperature.
Presently available catalysts are not active at lower temperatures and therefore, engines must be operated with excess fuel, to increase the exhaust temperature and to heat the catalyst to the required temperature. Combustion at lower temperature also results in higher concentrations of carbon monoxide and unburned hydrocarbons that must be abated. The exhaust gas composition also depends strongly on the fuel type and quality. Given the abundance of low cost natural gas, a transition to natural gas powered vehicles has become very attractive and the appropriate natural gas engines exist. However, these engines produce much higher levels of methane, which acts as a green house gas and is about 20 times as potent than CO2. The CCIC group belongs to a team of researchers at UH and the Texas Center for Clean Engines, Emissions & Fuels, and together we work on tailoring vehicle exhaust catalytic converters for new engine technologies and fuels.

Awards & Honors: 

Undergraduate Research Mentoring Award, University of Houston, 2020

First holder of the Dan Luss Endowed Professorship, 2019

Elected into the 2018 Class of Influential Researchers, Industrial & Engineering Chemistry (I&EC) Research, 2018

Best Fundamental Paper Award from the AIChE-STS (South Texas Section), 2017 & 2014

Excellence in Research, Scholarship or Creative Activity Award - Assistant Professor Level, University of Houston, 2017

Junior Faculty Research Excellence Award, Cullen College of Engineering, University of Houston, 2015

NSF CAREER Award, 2015

U.S. Department of Energy Early Career Award, 2014

Teaching Excellence Award, Cullen College of Engineering, University of Houston, 2014

Finalist in the Gerhard Ertl Young Investigator Award Competition, 2013

ICC Young Scientist Award, 2012

ACS-PRF Doctoral New Investigator Award, 2012

Graduation with Distinction Award from the University of Stuttgart, 2003

DAAD Scholarship (German Academic Exchange Service), 2001

Professional Activities: 

AIChE Catalysis & Reaction Engineering Division: Programming Chair (2012 - 2014), 2nd Vice Chair, Vice Chair, Chair, Past Chair (2016 - 2020), Social Media Director (2019 - 2021)

Southwest Catalysis Society (SWCS): Director (2014 - 2016), Secretary (2017 - 2018), Vice Chair, Chair, Past Chair (2018 - 2022)

Editor of Surface Science, since 2020

International Advisory Board, (2017 - present)

Early Career Advisory Board of ACS Catalysis (2017 - 2018)

Review College of FWO (Fonds Wetenschappelijk Onderzoek Vlaanderen, The Research Foundation – Flanders)

Member of AIChE, ACS, NACS, SWCS, IPMI, AAAS, AVS.

Journal Papers / Refereed Journal Publications

  1. Bruno, J. E., et al,

    "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(6): 1650-1664.

    , 2019
  2. Chandler, B., et al. ,

    "H2 oxidation over supported Au nanoparticle catalysts: Mechanistic evidence for heterolytic H2 activation at the metal-support interface." Abstracts of Papers of the American Chemical Society 257.

    , 2019
  3. Do, Q. K., et al. ,

    "The Synergy of Dilute Pd and Surface Oxygen Species for Methane Upgrading on Au3Pd(111)." Energy Technology.

    , 2019
  4. 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 Aluminum Distribution", ACS Catalysis, 6(4), 2287-2298 [DOI

    , 2016
  5. 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 [DOI]

    , 2016
  6. 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
  7. J. Shuai, H. D. Yoo, Y. L. Liang, Y. F. 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(6) [DOI

    , 2016
  8. K. A. Goulas, S. Sreekumar, Y. Song, P. Kharidehal, G. Gunbas, P. J. Dietrich, F. D. Toste,

    "Synergistic Effects in Bimetallic Palladium-Copper Catalysts Improve Selectivity in Oxygenate Coupling Reactions", Journal of the American Chemical Society, 138(21), 6805-6812 [DOI]

    , 2016
  9. M. D. Oleksiak, A. Ghorbanpour, M. T. Conato, B. P. McGrail, L. C. Grabow, R. K. Motkuri & J. D. Rimer,

    "Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separations", Chemistry-a European Journal, 22(45), 16078-16088 [DOI

    , 2016
  10. 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
  11. 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 [DOI]

    , 2014
  12. 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. [DOI

    , 2014
  13. 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
  14. 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
  15. 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]

    , 2013
  16. 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
  17. 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
  18. L. C. Grabow*,

    "When Outliers Make All The Difference", ChemCatChem 4, 1887-1888 [DOI]

    , 2012
  19. 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
  20. 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
  21. 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 [DOI], Angew. Chem. 123, 4697-4701 [DOI]

    , 2011
  22. L. C. Grabow, M. Mavrikakis,

    “On the mechanism of methanol synthesis on Cu through CO and CO2 hydrogenation”, ACS Catal1, 365-384 [DOI]

    , 2011
  23. 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
  24. 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
  25. 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. Sci604, 11-20 [DOI]

    , 2010
  26. 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. Catal53, 298-310 [DOI]

    , 2010
  27. 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. Lett141, 370-373 [DOI]

    , 2010
  28. 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. Sci603, 387-399 [DOI]

    , 2009
  29. 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. Sci603, L15-L18 [DOI]

    , 2009
  30. 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. Mat37, 439 [DOI]

    , 2008
  31. 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 [DOI]

    , 2008
  32. L. C. Grabow, M. Mavrikakis,

    “Nanocatalysis Beyond the Gold-Rush Era”, Angew. Chem. Int. Ed47, 7390-7392 [DOI], Angew. Chem120, 7500-7502 [DOI]

    , 2008
  33. N. Schumacher, K. Andersson, L. C. Grabow, M. Mavrikakis, J. Nerlov, I. Chorkendorff,

    “Interaction of carbon dioxide with Cu overlayers on Pt(111)”, Surf. Sci602, 702 [DOI]

    , 2008
  34. 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. Lett92, 153313 [DOI]

    , 2008
  35. L. C. Grabow, Y. Xu, M. Mavrikakis,

    “Lattice strain effects on the CO oxidation on Pt(111)”,Phys. Chem. Chem. Phys8, 3369-3374 [DOI] (featured as cover page image)

    , 2006
  36. 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. Cat229, 265 [DOI]

    , 2005
  37. 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 [DOI]

    , 2004

Books

  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