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)
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