D. Hibbitts

发表

Mechanistic origins of the high-pressure inhibition of methanol dehydration rates in small-pore acidic zeolites

Steven V. Nystrom, Rajamani Gounder, Claire T. Nimlos, 2019 .

Prediction of C 6 – C 12 Interconversion Rates Using Novel Zeolite-specific Kinetic Monte Carlo Simulation Methods

D. Hibbitts, Mykela DeLuca, 2019 .

A New Computational Interface for Catalysis

C. Plaisance, D. Hibbitts, Pavlo Kravchenko, 2019 .

A New Computational Interface for Catalysis

C. Plaisance, D. Hibbitts, Pavlo Kravchenko, 2019 .

Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and DME in H-MFI Zeolites

A. Hoffman, D. Hibbitts, Mykela DeLuca, 2019 .

Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2O3 with Varying Hydroxyl Contents during NO Reduction by CO

Steven V. Nystrom, P. Christopher, A. Hoffman, 2022, ACS Catalysis.

Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents

Rajamani Gounder, Claire T. Nimlos, A. Hoffman, 2022, Chemistry of Materials.

Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling

L. Broadbelt, Rajamani Gounder, A. Hoffman, 2021, ACS materials Au.

Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Al Distributions Preferentially Stabilize Alkanol Dehydration Transition States.

Steven V. Nystrom, Rajamani Gounder, Claire T. Nimlos, 2020, Angewandte Chemie.

Oxygen-Doped Carbon Supports Modulate the Hydrogenation Activity of Palladium Nanoparticles through Electronic Metal–Support Interactions

R. Blume, M. Greiner, T. Hansen, 2022, ACS Catalysis.

Prediction of C6–C12 Interconversion Rates Using DFT and Zeolite-specific kinetic Monte Carlo Simulation Methods

D. Hibbitts, Mykela DeLuca, 2019 .

Mechanisms and Kinetics of the Dehydrogenation of C6–C8 Cycloalkanes, Cycloalkenes, and Cyclodienes to Aromatics in H-MFI Zeolite Framework

D. Hibbitts, Mykela DeLuca, Hansel Montalvo-Castro, 2022, ACS Catalysis.

Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu.

M. Neurock, Zhiyuan Tao, E. Iglesia, 2017, Faraday discussions.

Selective hydrogenolysis of polyols and cyclic ethers over bifunctional surface sites on rhodium-rhenium catalysts.

Robert J. Davis, A. Datye, Y. Pagán-Torres, 2011, Journal of the American Chemical Society.

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

Matthew Neurock, Robert J. Davis, M. Neurock, 2010, Science.

Effects of Chain Length on the Mechanism and Rates of Metal-Catalyzed Hydrogenolysis of n-Alkanes

E. Iglesia, D. Hibbitts, D. Flaherty, 2016 .

Impact of Metal and Heteroatom Identities in the Hydrogenolysis of C–X Bonds (X = C, N, O, S, and Cl)

D. Hibbitts, Abdulrahman Almithn, 2020 .

Theoretical and Experimental Characterization of Adsorbed CO and NO on γ-Al2O3-Supported Rh Nanoparticles

P. Christopher, A. Hoffman, A. Getsoian, 2021, The Journal of Physical Chemistry C.

Comparing Rate and Mechanism of Ethane Hydrogenolysis on Transition-Metal Catalysts

D. Hibbitts, Abdulrahman Almithn, 2019, The Journal of Physical Chemistry C.

Supra‐monolayer coverages on small metal clusters and their effects on H2 chemisorption particle size estimates

D. Hibbitts, Abdulrahman Almithn, 2018 .

Effects of Catalyst Model and High Adsorbate Coverages in ab Initio Studies of Alkane Hydrogenolysis

D. Hibbitts, Abdulrahman Almithn, 2018, ACS Catalysis.

Kinetic and Mechanistic Assessment of Alkanol/Alkanal Decarbonylation and Deoxygenation Pathways on Metal Catalysts.

E. Iglesia, Elif I. Gürbüz, D. Hibbitts, 2015, Journal of the American Chemical Society.

Metal-catalyzed C-C bond cleavage in alkanes: effects of methyl substitution on transition-state structures and stability.

E. Iglesia, D. Hibbitts, D. Flaherty, 2014, Journal of the American Chemical Society.

Theoretical and kinetic assessment of the mechanism of ethane hydrogenolysis on metal surfaces saturated with chemisorbed hydrogen

E. Iglesia, Elif I. Gürbüz, D. Hibbitts, 2014 .

Dominant Role of Entropy in Stabilizing Sugar Isomerization Transition States within Hydrophobic Zeolite Pores.

Evan C. Wegener, Jeffrey T. Miller, Mohit Gupta, 2018, Journal of the American Chemical Society.

Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol

Thomas J. Schwartz, A. Hoffman, D. Hibbitts, 2020, ACS Catalysis.

Acid Strength and Bifunctional Catalytic Behavior of Alloys Comprised of Noble Metals and Oxophilic Metal Promoters

M. Neurock, D. Hibbitts, Qiaohua Tan, 2014 .

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

J Rossmeisl, A Tekin, G. D. Barmparis, 2009, The Journal of chemical physics.

Promotional effects of chemisorbed oxygen and hydroxide in the activation of C–H and O–H bonds over transition metal surfaces

M. Neurock, D. Hibbitts, 2016 .

Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites

A. Hoffman, D. Hibbitts, Mykela DeLuca, 2019, ACS Catalysis.

Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and Its Alteration by Organic and Inorganic Structure-Directing Agents

Byung Jin Lee, Young Gul Hur, Rajamani Gounder, 2020, Chemistry of Materials.

Preferential activation of CO near hydrocarbon chains during Fischer–Tropsch synthesis on Ru

M. Neurock, E. Iglesia, D. Hibbitts, 2016 .

Catalytic NO activation and NO-H2 reaction pathways

E. Iglesia, Romel Jiménez, Brian M. Weiss, 2014 .

Mechanistic role of water on the rate and selectivity of Fischer-Tropsch synthesis on ruthenium catalysts.

M. Neurock, E. Iglesia, Brett T. Loveless, 2013, Angewandte Chemie.

Interfacial charge distributions in carbon-supported palladium catalysts

Y. Chabal, R. Schlögl, O. Ersen, 2017, Nature Communications.

The Fischer-Tropsch synthesis: A few enduring mechanistic conundrums revisited

E. Iglesia, D. Hibbitts, 2021, Journal of Catalysis.

Electrocatalysis: A direct alcohol fuel cell and surface science perspective

A. Wiȩckowski, M. Neurock, D. Hibbitts, 2013 .

Hydrogen Chemisorption Isotherms on Platinum Particles at Catalytic Temperatures: Langmuir and Two-Dimensional Gas Models Revisited

E. Iglesia, M. Gárcia-Diéguez, D. Hibbitts, 2019, The Journal of Physical Chemistry C.

Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts

M. Neurock, D. Hibbitts, 2013 .

Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Aluminum Distributions Preferentially Stabilize Alkanol Dehydration Transition States

Steven V. Nystrom, Rajamani Gounder, Claire T. Nimlos, 2020, Angewandte Chemie.

Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenation in H-ZSM-5, H-SSZ-13, and H-SAPO-34 Frameworks during MTO

D. Hibbitts, Mykela DeLuca, C. Janes, 2020 .

Comparing alkene-mediated and formaldehyde-mediated diene formation routes in methanol-to-olefins catalysis in MFI and CHA

A. Hoffman, D. Hibbitts, Mykela DeLuca, 2021, Journal of Catalysis.

Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenation in H‐ZSM-5, H‐SSZ-13, and H‐SAPO-34 Frameworks during MTO

D. Hibbitts, Mykela DeLuca, C. Janes, 2020 .

Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenationin H-ZSM-5, H-SSZ-13, and H-SAPO-34 Zeolite Frameworks during MTO

D. Hibbitts, Mykela DeLuca, C. Janes, 2019 .

Mechanisms of Alkene and Diene Hydrogenation Reactions in H-MFI and H-CHA Zeolite Frameworks During MTO

D. Hibbitts, Mykela DeLuca, C. Janes, 2019 .

Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations

A. Hoffman, D. Hibbitts, Mykela DeLuca, 2019, The Journal of Physical Chemistry C.

Brønsted Acid Strength Does Not Change for Bulk and External Sites of MFI Except for Al Substitution Where Silanol Groups Form

A. Hoffman, D. Hibbitts, Haliey Balcom, 2023, ACS Catalysis.

Mechanisms and Active Sites for C–O Bond Rupture within 2-Methyltetrahydrofuran over Ni, Ni12P5, and Ni2P Catalysts

D. Hibbitts, M. Witzke, D. Flaherty, 2018, ACS Catalysis.

Tuning Brønsted Acid Strength by Altering Site Proximity in CHA Framework Zeolites

Steven V. Nystrom, A. Hoffman, D. Hibbitts, 2018, ACS Catalysis.

Binding and Exchange Reactions of Hydrogen Isotopes on Surfaces of Dispersed Pt Nanoparticles

E. Iglesia, M. Gárcia-Diéguez, D. Hibbitts, 2022, The Journal of Physical Chemistry C.

Dense CO Adlayers as Enablers of CO Hydrogenation Turnovers on Ru Surfaces.

E. Iglesia, Jianwei Liu, D. Hibbitts, 2017, Journal of the American Chemical Society.

In situ Methods for Identifying Reactive Surface Intermediates during Hydrogenolysis Reactions: C-O Bond Cleavage on Nanoparticles of Nickel and Nickel Phosphides.

D. Hibbitts, M. Witzke, D. Flaherty, 2019, Journal of the American Chemical Society.

Role of Branching on the Rate and Mechanism of C–C Cleavage in Alkanes on Metal Surfaces

E. Iglesia, D. Hibbitts, D. Flaherty, 2016 .

Hydrogenation and C S bond activation pathways in thiophene and tetrahydrothiophene reactions on sulfur-passivated surfaces of Ru, Pt, and Re nanoparticles

E. Iglesia, Huamin Wang, D. Hibbitts, 2020, Applied Catalysis B: Environmental.

Role of Phosphorous in Transition Metal Phosphides for Selective Hydrogenolysis of Hindered C–O Bonds

C. Plaisance, D. Hibbitts, Hansel Montalvo-Castro, 2023, SSRN Electronic Journal.

Oxophilicity Drives Oxygen Transfer at a Palladium–Silver Interface for Increased CO Oxidation Activity

R. Madix, J. Weaver, V. Mehar, 2020, ACS Catalysis.

Prevalence of Bimolecular Routes in the Activation of Diatomic Molecules with Strong Chemical Bonds (O2, NO, CO, N2) on Catalytic Surfaces.

E. Iglesia, D. Hibbitts, 2015, Accounts of chemical research.

Mechanism and Effects of Coverage and Particle Morphology on Rh-Catalyzed NO–H2 Reactions

D. Hibbitts, Pavlo Kravchenko, Varun Krishnan, 2020 .

Dominant Role of Entropy in Stabilizing Sugar Isomerization Transition States within Hydrophobic Zeolite Pores.

Evan C. Wegener, Jeffrey T. Miller, Mohit Gupta, 2018, Journal of the American Chemical Society.

Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations

D. Hibbitts, Mykela DeLuca, Alexander E. J. Hoffman, 2019, The Journal of Physical Chemistry C.

Kinetic and Mechanistic Assessment of Alkanol/Alkanal Decarbonylation and Deoxygenation Pathways on Metal Catalysts.

E. Iglesia, Elif I. Gürbüz, D. Hibbitts, 2015, Journal of the American Chemical Society.

Predicting the Enthalpy of Hydrocarbon Radicals Adsorbed on Pt(111) Using Molecular Fingerprints and Machine Learning

Fuat E. Celik, D. Hibbitts, Jinwoong Nam, 2024, The Journal of Physical Chemistry C.

PERSPECTIVE The Fischer-Tropsch synthesis: A few enduring mechanistic conundrums revisited

G. Meitzner, S. Soled, D. Hibbitts, 2022 .

Kinetics and reaction mechanism of Pd-Catalyzed chlorobenzene hydrogenolysis

D. Hibbitts, Nikki Kragt, Jalal Tavana, 2024, Journal of Catalysis.

Predicting diffusion barriers and diffusivities of C6–C12 methylbenzenes in MFI zeolites

D. Hibbitts, Mykela DeLuca, 2022, Microporous and Mesoporous Materials.

Synthetic Placement of Active Sites in MFI Zeolites for Selective Toluene Methylation to para-Xylene.

Rajamani Gounder, D. Hibbitts, Hansel Montalvo-Castro, 2024, Journal of the American Chemical Society.