David Hibbitts » Heterogeneous Catalysis

Synthesis and Characterization, Kinetic Studies, and Density Functional Theory

Heterogeneous Catalysts are key to mitigating climate change, forging a renewable energy and chemicals industry, and providing a high quality of life throughout the globe without sacrificing our environment. At UF, we study catalysis through a combination of synthesis, characterization, and kinetic studies (Hagelin-Weaver and Hibbitts), surface science studies of interfacial chemistry (Weaver), and density functional theory calculations to give insights into atomistic behavior (Hibbitts).


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David Hibbitts

Assistant Professor
Work Office: CHE 221 Lab: CHE 230 1006 Center Drive Gainesville FL 32611 Work Phone: (352) 392-0751 Website: Hibbitts Catalysis Lab


DEVELOP ATOMIC-LEVEL UNDERSTANDING OF HETEROGENEOUS CATALYSTS using experiments and density functional theory (DFT) calculations to develop structure-function relationships critical to the development of new catalysts and chemical processes. Experiments are used to determine reaction kinetics with lab-scale reactors, trace chemical pathways with isotopes, and observe reaction intermediates with spectroscopy. DFT calculations estimate activation barriers and reaction energies for reaction pathways and allow one to directly model the effects of catalyst composition, morphology, and reaction conditions. We combine experiments and DFT calculations to provide a comprehensive understanding of reactions at catalyst surfaces and train well-rounded students who understand practical and fundamental issues in heterogeneous catalysis.

DRIVE ENERGY- AND CARBON-EFFICIENT TRANSFORMATIONS of traditional and renewable chemical and fuel feedstocks. Catalysis is a critical part of our world, playing a huge role in the production of energy and chemicals from traditional fossil fuel resources. Catalysis, furthermore, will be critical to develop new processes based on renewable energy and chemical resources such as solar and wind power as well as biomass-based chemicals. This transformation from fossil- to renewables-based energy, fuels, and chemicals is critical to curb climate change caused by increasing CO2-emissions. Our research focuses on reactions that convert methane and biomass-derived compounds into value-added fuels and chemicals; furthermore, we research novel catalysts to reduce polluting emissions in car exhausts.

DESIGN A COMPUTATIONAL CATALYSIS INTERFACE that combines command-line and graphical-user interfaces to facilitate theoretical studies of chemical reactions. “Standard” DFT calculations can be difficult, expensive, and time consuming; however, our group has developed the Computational Catalysis Interface (CCI) which makes DFT studies much easier to perform. CCI provides user-friendly set up of DFT calculations through natural language commands allowing novices to immediately generate meaningful data. Calculations are automatically split into multiple steps to decrease the amount of time they require and therefore their cost. Calculations are easily monitored, can trigger subsequent calculations, and can be used as templates to initiate hundreds of additional calculations enabling high-throughput studies with minimal user interaction.


Ph.D., 2012, University of Virginia

Awards & Distinctions

  • NSF CAREER Award, 2019
  • Outstanding Service Award, UF Department of Chemical Engineering, 2017
  • American Chemical Society Petroleum Research Fund New Doctoral Investigator Award, 2016-2018

selected Publications

  • R. Rao, R. Blume, T, Hansen, E. Fuentes, K. Dreyer, S. Moldovan, O. Ersen, D. Hibbitts, Y. Chabal, R. Schlogl, and J. Tessonnier, “Interfacial charge distributions in carbon-supported palladium catalysts.” Nature Communications, 8 (2017) 340:1–10. doi: 10.1038/s41467-017-00421-x
  • J. Liu, D. Hibbitts, and E. Iglesia, “Dense CO Adlayers as Enablers of CO Hydrogenation Turnovers on Ru Surfaces.” Journal of the American Chemical Society, 139 (2017) 11789–11802. doi: 10.1021/jacs.7b04606.
  • D. Hibbitts and E. Iglesia, “The Prevalence of Bimolecular Routes in the Activation of Diatomic Molecules with Strong Chemical Bonds (O2, NO, CO, N2) on Catalytic Surfaces.” Accounts of Chemical Research, 48 (2015) 1254–1262. doi: 10.1021/acs.accounts.5b00063
  • D. Hibbitts, B. Loveless, M. Neurock, and E. Iglesia, “Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts.” Angewandte Chemie, 52 (2013) 12273–12278. doi: 10.1002/anie.201304610
  • B. Zope, D. Hibbitts, M. Neurock, and R. Davis, “Reactivity of the Gold-Water Interface during Selective Oxidation Catalysis.” Science, 330 (2010) 74–78. doi: 10.1126/science.1195055
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Office: CHE 221 Lab: CHE 230 Gainesville FL 32611