“Evidence for Tunable Electronic Metal-Support Interactions in Carbon-Supported Palladium Catalysts”
“Binding and Exchange Reactions of Hydrogen Isotopes on Surfaces of Dispersed Pt Nanoparticles”
“Predicting diffusion barriers and diffusivities of C6–C12 methylbenzenes in MFI zeolites”
“Quantifying effects of active site proximity on rates of methanol dehydration to dimethyl ether over CHA zeolites through microkinetic modeling”
Accepted, ACS Materials Au (2021).
“The Fischer-Tropsch synthesis: A few enduring mechanistic conundrums revisited”
In Press, Journal of Catalysis (2021). Perspective
“Theoretical and experimental characterization of adsorbed CO and NO on γ-Al2O3-supported Rh nanoparticles”
Journal of Physical Chemistry C, 125 (2021) 19733–19755.
“Comparing Alkene Disproportionation and Formaldehyde-mediated Diene Formation Routes in Methanol-to-Olefins Catalysis in MFI and CHA”
Journal of Catalysis, 400 (2021) 124–139.
“Hydrogenation and C-S bond activation pathways in thiophene and tetrahydrothiophene reactions on sulfur-passivated surfaces of Ru, Pt, and Re nanoparticles”
Applied Catalysis B: Environmental , 291 (2021) 119797.
“Oxophilicity Drives Oxygen Transfer at a Palladium-Silver Interface for Increased CO Oxidation Activity”
ACS Catalysis, 10 (2020) 13878–13889.
“Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and its Alteration by Organic and Inorganic Structure-Directing Agents”
Chemistry of Materials, 32 (2020) 9277–9298.
“Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Al Distributions Preferentially Stabilize Alkanol Dehydration Transition States”
Angewandte Chemie International Edition, 59 (2020) 18686–18694.
“Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol”
ACS Catalysis, 10 (2020) 6771–6785.
“Mechanism and Effects of Coverage and Particle Morphology on Rh and Pt Catalyzed NO-H2 Reactions”
Journal of Physical Chemistry C, 124 (2020) 13291–13303.
“Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenation in H-ZSM-5, H-SSZ-13, and H-SAPO-34 Zeolite Frameworks during MTO”
ACS Catalysis, 10 (2020) 4593–4607.
32. A. Almithn and D. Hibbitts*
“Impact of Metal and Heteroatom Identities in the Hydrogenolysis of C–X Bonds (X = C, N, O, S, and Cl)”
ACS Catalysis, 10 (2020) 5086–5100.
31. J. Di Iorio, A. Hoffman, C. Nimlos, S. Nystrom, D. Hibbitts*, and R. Gounder*
“Mechanistic Origins of the High-Pressure Inhibition of Methanol Dehydration Rates in Small-Pore Acidic Zeolites.”
Journal of Catalysis, 380 (2019) 161–177.
30. P. Kravchenko, C. Plaisance, and D. Hibbitts*,
“A New Computational Interface for Catalysis.”
29. M. DeLuca and D. Hibbitts*,
“Prediction of C6–C12 Interconversion Rates Using Novel Zeolite-specific Kinetic Monte Carlo Simulation Methods.”
28. M. Witzke, A. Almithn, C. Coonrod, M. Triezenberg, D. Hibbitts*, and D. Flaherty*,
“In situ Spectroscopic Methods for Isolating Reactive Intermediate Structures during Hydrogenolysis Reactions.”
Journal of the American Chemical Society, 141 (2019) 16671–16684.
27. M. DeLuca, P. Kravchenko, A. Hoffman, and D. Hibbitts*,
“Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and DME in H-MFI Zeolites.”
ACS Catalysis, 9 (2019) 6444–6460.
Front Cover Article!
26. A. Hoffman, M. DeLuca, and D. Hibbitts*,
“Restructuring of MFI Framework Zeolite Models and their Associated Artifacts in Density Functional Theory Calculations.”
Journal of Physical Chemistry C, 123 (2019) 6572–6585.
25. A. Almithn and D. Hibbitts*,
“Comparing Rate and Mechanism of Ethane Hydrogenolysis on Transition Metal Catalysts.”
Journal of Physical Chemistry C, 123 (2019) 5421–5432.
24. M. Garcia-Dieguez, D. Hibbitts*, and E. Iglesia*,
“Hydrogen Chemisorption Isotherms on Pt Particles at Catalytic Temperatures: Langmuir and Two-Dimensional Gas Models Revisited.”
Journal of Physical Chemistry C, 123, (2019), 8447–8462.
23. M. Cordon, J. Harris, J. Vega-Vila, J. Bates, S. Kaur, M. Gupta, M. Witzke, E. Wegener, J. Miller, D. Flaherty, D. Hibbitts, R. Gounder*,
“The Dominant Role of Entropy in Stabilizing Sugar Isomerization Transition States within Hydrophobic Zeolite Pores.”
Journal of the American Chemical Society, 140 (2018) 14244–14266.
22. S. Nystrom^, A. Hoffman^, and D. Hibbitts*,
“Tuning Brønsted Acid Strength by Altering Site Proximity in CHA Framework Zeolites.”
ACS Catalysis, 8 (2018) 7842–7860.
21. M. Witzke, A. Almithn, C. Coonrod, D. Hibbitts*, and D. Flaherty*,
“Mechanisms and Active Sites for C-O Bond Rupture within 2-Methyltetrahydrofuran over Nickel Phosphide Catalysts.”
ACS Catalysis, 8 (2018) 7141–7157.
20. A. Almithn and D. Hibbitts*,
“Effects of Catalyst Model and High Adsorbate Coverages in ab initio Studies of Alkane Hydrogenolysis.”
ACS Catalysis, 8 (2018) 6375–6387.
19. A. Almithn and D. Hibbitts*,
“Supra-Monolayer Coverages on Small Metal Clusters and Their Effects on H2 Chemisorption Particle Size Estimates.”
AIChE Journal, 64 (2018) 3109–3120. Invited.
18. 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.
17. 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.
16. M. Neurock*, Z. Tao, A. Chemburkar, D. Hibbitts, and E. Iglesia,
“Theoretical Insights into the Sites and Mechanisms for Base Catalyzed Esterification and Aldol Condensation Reactions over Cu.”
Faraday Discussions, 197 (2017) 59–86. Invited.
15. D. Hibbitts, D. Flaherty, and E. Iglesia*,
“Effects of Chain Length on the Mechanism and Rates of Metal-Catalyzed Hydrogenolysis of n-Alkanes.”
Journal of Physical Chemistry C, 120 (2016) 8125–8138.
14. D. Hibbitts, E. Dybeck, T. Lawlor, M. Neurock*, and E. Iglesia*,
“Preferential Activation of Carbon Monoxide near Hydrocarbon Chains during Fischer-Tropsch Synthesis.”
Journal of Catalysis, 337 (2016) 91–101.
13. D. Hibbitts and M. Neurock*,
“Promotional Effects of Chemisorbed Oxygen and Hydroxide in the Activation of C–H and O–H Bonds on Transition Metal Surfaces.”
Surface Science, 650 (2016) 210–220.
12. D. Hibbitts, D. Flaherty, and E. Iglesia*,
“Role of Branching on the Rate and Mechanism of C–C Cleavage in Alkanes on Metal Surfaces.”
ACS Catalysis, 6 (2016) 469–482.
11. E. Gurbuz, D. Hibbitts, and E. Iglesia*,
“Kinetic and Mechanistic Assessment of Alkanol/Alkanal Decarbonylation and Deoxygenation Pathways on Metal Catalysts.”
Journal of the American Chemical Society, 137 (2015) 11984–11995.
10. 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.
9. D. Hibbitts, R. Jimenez, M. Yoshimura, B. Weiss, and E. Iglesia*,
“Catalytic NO activation and NO‑H2 Reaction Pathways.”
Journal of Catalysis, 319 (2014) 95–109.
8. D. Flaherty, D. Hibbitts, and E. Iglesia*,
“Metal-Catalyzed C–C Bond Cleavage in Alkanes: Effects of Methyl Substitution on Transition State Structures and Stability.”
Journal of the American Chemical Society, 136 (2014) 9664–9676.
7. D. Hibbitts, Q. Tan, and M. Neurock*,
“Acid Strength and Bifunctional Catalytic Behavior of Alloys Comprised of Noble Metals and Oxophilic Metal Promoters.”
Journal of Catalysis, 315 (2014) 48–58.
6. D. Flaherty^, D. Hibbitts^, E. Gurbuz, and E. Iglesia*,
“Theoretical and Kinetic Assessment of the Mechanism of Ethane Hydrogenolysis on Metal Surfaces Saturated with Chemisorbed Hydrogen.”
Journal of Catalysis, 311 (2014) 350–356.
5. 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.
4. D. Hibbitts and M. Neurock*,
“Influence of Oxygen and pH on the Selective Oxidation of Ethanol on Pd catalysts.”
Journal of Catalysis, 299 (2013) 261–271.
3. B. Braunchweig, D. Hibbitts, M. Neurock, and A. Wieckowski*,
“Electrocatalysis: a Fuel Cell and Surface Science Perspective.”
Catalysis Today, 202 (2013) 197–209.
2. M. Chia, Y. Pagan-Torres, D. Hibbitts, Q. Tan, H. Pham, A. Datye, M. Neurock, R. Davis, and J. Dumesic*,
“Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bi-Functional Surface Sites on Rhodium-Rhenium Catalysts.”
Journal of the American Chemical Society, 133 (2011) 12675–12689.