David Hibbitts
Ph.D., 2012, University of Virginia
Assistant Professor
Ph : 352-392-0751
CHE 221

Group Website
Heterogeneous Catalysis
Kinetic Studies
Density Functional Theory
Catalyst Synthesis and Characterization
Hibbitts’ research group will combine kinetic and isotopic experiments with state-of-the-art density functional theory calculations to achieve an atomic-level understanding of heterogeneous catalysis. His Ph.D. studies were at the University of Virginia (advised by Matthew Neurock) where he learned computational catalysis and from there he did a Post-Doc at the University of California at Berkeley (advised by Enrique Iglesia) where he used a combination of theory and experiments to study the production of fuels from carbon monoxide and hydrogen (Fischer-Tropsch synthesis).
Catalyst Materials

The desired shift in the global energy economy from petroleum-based fuels to renewable resources will be made possible through the design of catalysts, including electro- and photo-catalysts. These catalyst materials enable the efficient conversion of feedstocks derived from biomass, natural gas, and other emerging resources into value-added fuels and chemicals. Key to the development of such catalysts is an understanding of how they behave at the molecular level, leading to structure-function relationships which improve catalytic processes and guide catalyst discovery.

Hibbitts’ research group will combine multiple techniques to study a variety of chemical conversions of biomass and shale gas to attempt to reduce greenhouse gas emissions through the use of supported noble metal and zeolite catalysts.

In addition to his research endeavors, Hibbitts is teaching a course in Molecular Understanding of Catalysis, available to graduate Ph.D. and Master’s students this fall. The course will cover a wide range of topics in heterogeneous catalysis, including synthesis, characterization, kinetic and isotopic studies, as well as the use of density functional theory and other computational methods in the area of catalysis.

Recent Publications
1. Bhushan Zope, David Hibbitts, Matthew Neurock, Robert Davis. “Reactivity of the Gold-Water Interface during Selective Oxidation Catalysis.” Science. 330. 74–78. 2010. doi:10.1126/science.1195055
2. Mei Chia, Yomaira Pagan-Torres, David Hibbitts, Qiaohua Tan, Hien Pham, Abhaya Datye, Matthew Neurock, Robert Davis, James Dumesic. “Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bi-Functional Surface Sites on Rhodium-Rhenium Catalysts.” Journal of the American Chemical Society. 133. 12675–12689. 2011.
3. David Hibbitts, Brett Loveless, Matthew Neurock, and Enrique Iglesia. “Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ru Catalysts.”
Angewandte Chemie, Int. Ed. 125. 12499–12504. 2013. doi:10.1002/anie.201304610
4. David Hibbitts, Romel Jimenez, Masayuki Yoshimura, Brian Weiss, and Enrique Iglesia.“Catalytic NO activation and NO–H2 reaction pathways.”
Journal of Catalysis. 319. 95–109. 2014. doi:10.1016/j.jcat.2014.07.012
5. David Hibbitts and Enrique Iglesia. “Prevalence of Bimolecular Routes in the Activation of Diatomic Molecules with Strong Chemical Bonds (CO, NO, O2 , N2) on Catalytic Surfaces.”
Accounts of Chemical Research. 48. 1254–1262. 2015. doi:10.1021/acs.accounts.5b00063