Hibbitts Catalysis Lab

Endeavor to Understand Catalysts
at the Molecular Level
by Combining Kinetic and Isotopic Experiments with
Computational Chemistry

Simplify DFT Workflows
and Overcome Technical Barriers
by Developing a
Computational Catalysis Interface (CCI)

C1 Upgrading


Fischer-Tropsch  Synthesis

Methane Activation

Biomass/Oil Upgrading

Alkane  Cracking

Biomass Hydrodeoxygenation

Denitrification, Desulfurization


Curved,  Crowded,
and  Supported  Metals

Global  Minimization of Zeolite
Frameworks and Adsorbates

Periodic  Trends and
Substituent  Effects

Contact Info

Hibbitts Office
CHE 221
Student Office
CHE 227
Kinetics Lab
CHE 230

Recent Publications
(View All)


51. Conor Waldt, Hansel Montalvo-Castro, Abdulrahman Almithn, Álvaro Loaiza-Orduz, Craig Plaisance, David Hibbitts “Role of Phosphorous in Transition Metal Phosphides for Selective Hydrogenolysis of Hindered C–O Bonds” J. Catal. 421 (2023) 403

50. Haliey Balcom, Alexander J. Hoffman, Huston Locht, David Hibbitts “Brønsted Acid Strength Does Not Change for Bulk and External Sites of MFI” ACS Catalysis 13 (2023) 4470

49. Hansel Montalvo-Castro, Mykela DeLuca, Lauren Kilburn, and David Hibbitts “Mechanisms and Kinetics of the Dehydrogenation of C6-C8 Cycloalkanes, Cycloalkenes, and Cyclodienes to Aromatics in H-MFI Zeolite Framework” ACS Catalysis 13 (2023) 99


48. Alexander J. Hoffman, Chithra Asokan, Nicholas Gadinas, Emily Schroeder, Gregory Zakem, Steven V. Nystrom, Andrew “Bean” Getsoian, Phillip Christopher, David Hibbitts “Experimental and theoretical characterization of Rh single-atoms supported on γ-Al2O3 with varying hydroxyl content during NO reduction by CO” ACS Catalysis 12 (2022) 11697

47. Elizabeth E. Bickel, Alexander J. Hoffman, Songhyun Lee, Hannah E. Snider, Claire T. Nimlos, Natalie K. Zamiechowski, David D. Hibbitts, and Rajamani Gounder “Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents” Chem. Mat. 34 (2022) 6835

46. R.G. Rao, R. Blume, M. Greiner, A. Knop-Gericke, R. Schlögl, T. W. Hansen, K. Dreyer, D. D. Hibbitts, and J. Tessonnier “Evidence for Tunable Electronic Metal-Support Interactions in Carbon-Supported Palladium Catalysts” ACS Catalysis 12 (2022) 7344

45. S. Leung, D. Hibbitts, M. Garcia-Dieguez, and E. Iglesia “Binding and Exchange Reactions of Hydrogen Isotopes on Surfaces of Dispersed Pt Nanoparticles” J. Phys. Chem. C 126 (2022) 3923

44. M. DeLuca and D. Hibbitts “Predicting diffusion barriers and diffusivities of C6–C12 methylbenzenes in MFI zeolites” Micro. Meso. Mater. 333 (2022) 111705

43. E. Iglesia and D. Hibbitts “The Fischer-Tropsch synthesis: A few enduring mechanistic conundrums revisited” J. Catal. 405 (2022) 614


42. G. Marsden, P. Kostetskyy, R. Sekiya, A. Hoffman, S. Lee, R. Gounder, D. Hibbitts, and L. Broadbelt “Quantifying effects of active site proximity on rates of methanol dehydration to dimethyl ether over CHA zeolites through microkinetic modeling” ACS Mater. Au 2 (2021) 163

41. A. Hoffman, C. Asokan, N. Gadinas, P. Kravchenko, A. Getsoian, P. Christopher, D. Hibbitts “Theoretical and experimental characterization of adsorbed CO and NO on γ-Al2O3-supported Rh nanoparticles” J. Phys. Chem. C 125 (2021) 19733

40. L. Kilburn, M. DeLuca, A. Hoffman, S. Patel, and D. Hibbitts “Comparing Alkene Disproportionation and Formaldehyde-mediated Diene Formation Routes in Methanol-to-Olefins Catalysis in MFI and CHA” J. Catal. 400 (2021) 124

39. E. Yik, D. Hibbitts, H. Wang, and E. Iglesia “Hydrogenation and C-S bond activation pathways in thiophene and tetrahydrothiophene reactions on sulfur-passivated surfaces of Ru, Pt, and Re nanoparticles” Appl. Catal. B 291 (2021) 119797