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)
65. Sopuruchukwu Ezenwa, Andrew T. Norfleet, David Hibbitts and Rajamani Gounder* “Polymethylated aromatics deactivate intracrystalline acid sites in MFI zeolites during low-temperature toluene methylation” J. Catal. 454 (2026) 116653
64. Sucharita Vijayaraghavan, Conor Waldt, Rajeev Kumar, Nishchay Rathi, David Hibbitts, David W. Flaherty* “Nanoparticle size and composition of PdAu catalysts govern the structure and kinetics of H2O2 formation through O2 reduction” J. Catal. 454 (2026) 116649
63. Ángel Santiago-Colón, Hien Pham, Ayotunde Alabi, David Hibbitts, Abhaya Datye and Rajamani Gounder “Hydrothermally Stable and Regenerable Molybdenum-Zeolite Catalysts for Non-oxidative Conversion of Methane to Dihydrogen and Ethene” ACS Catalysis 15 (2025) 17568
62. Andrew T. Norfleet, Sopuruchukwu Ezenwa, David Hibbitts and Rajamani Gounder “Pentaerythritol Structure-Directing Agents Bias Aluminum Siting in MFI Zeolites to Increase Para-Xylene Selectivity during Toluene Methylation” J. Catal. 450 (2025) 116470
61. Hansel Montalvo-Castro, Siby Thomas, Randall J Meyer, and David Hibbitts “DFT+U Calculations on Substitutionally Doped (Ni, Cu, Zn) Mg-vanadate Surfaces for the Oxidative Dehydrogenation of Alkanes” J. Catal. 450 (2025) 116313
60. Suriya Ramasubramanian, Jisu Shin, Christopher J. Lee, Chethana Sudarshan, Omar Almarshad, Alvaro Loaiza Orduz, Randall J. Meyer, Craig Plaisance, David Hibbitts, and Jason F. Weaver “Modified adsorption energies on single-layer IrO2 and RuO2 films of IrO2-RuO2 heterostructures: Localized effect of subsurface metal-oxygen ligands” ACS Catalysis 15 (2025) 11134
59. Andy Simonson, Lydia Thies, and David Hibbitts “Predicting a Generalized Mechanism of Branched Hydrogenolysis on Ru, Ir, and Pt Surfaces for Polymer Upcycling Applications” J. Catal. 450 (2025) 116200
58. Lauren Kilburn, Diamarys Salomé Rivera, Elizabeth E. Bickel Rogers, Rajamani Gounder, and David D. Hibbitts “Assessing the Influence of Void Environment in MFI Zeolites on Propene Oligomerization Kinetics Using a Combined Computational and Experimental Approach” ACS Catalysis 15 (2025) 7121
57. Conor Waldt, Rajeev Kumar, and David Hibbitts “Understanding AuPd Alloy Nanoparticle Structure under Vacuum Using DFT and Monte Carlo Methods” J. Phys. Chem. C 129 (2025) 5702
56. David G. Barton, Aditya Bhan, Prashant Deshlahra, Rajamani Gounder, David Hibbitts, Beata A. Kilos, Gina Noh, Justin M. Notestein, Michele L. Sarazen, and Stuart L. Soled “A Career in Catalysis: Enrique Iglesia” ACS Catalysis 14 (2024) 10583
55. Sopuruchukwu Ezenwa, Hansel Montalvo-Castro, Alexander J. Hoffman, Huston Locht, Jordan Attebery, Deng-Yang Jan, Michael Schmithorst, Bradley Chmelka, David Hibbitts, and Rajamani Gounder “Synthetic Placement of Active Sites in MFI Zeolites for Selective Toluene Methylation to para-Xylene” JACS 146 (2024) 10666
54. Jinwoong Nam, Charanyadevi Ramasamy, Daniel E. Raser, Gustavo L. Barbosa Couto, Lydia Thies, David Hibbitts, and Fuat E. Celik “Predicting the Enthalpy of Hydrocarbon Radicals Adsorbed on Pt(111) Using Molecular Fingerprints and Machine Learning” J. Phys. Chem. C 128 (2024) 5030
53. Nikki Kragt, Jalal Tavana, Mohammed Al-Gharrawi, Clayton Wheeler, David Hibbitts, and Thomas J. Schwartz “Kinetics and Reaction Mechanism of Pd-Catalyzed Chlorobenzene Hydrogenolysis” J. Catal. 432 (2024) 115435
52. Hansel Montalvo-Castro, Álvaro Loaiza-Orduz, Randall J Meyer, Craig Plaisance, and David Hibbitts “Electronic and Geometric Features Controlling the Reactivity of Mg-vanadate and V2O5 Surfaces toward the Initial C–H Activation of C1–C3 Alkanes – a DFT+U Study” J. Catal. 442 (2025) 115800
51. Conor Waldt, Hansel Montalvo-Castro, Abdulrahman Almithn, Álvaro Loaiza-Orduz, Craig Plaisance, and 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, and 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, and 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