ChemRXiv, 2024
Recommended citation: Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R. Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis. ChemRXiv 2024. DOI: 10.26434/chemrxiv-2024-mbg26. https://chemrxiv.org/engage/chemrxiv/article-details/66fae4c251558a15ef9d20db
ChemRXiv, 2024
Recommended citation: Xie, M.; Schwalbe-Koda, D.; Semanate-Esquive, Y. M.; Bello-Jurado, E.; Hoffman, A. J.; Santiago-Reyes, O.; Paris, C; Moliner, M.; Gómez-Bombarelli, R. An exhaustive mapping of zeolite-template chemical space. ChemRXiv 2024. DOI: 10.26434/chemrxiv-2024-d74sw. https://chemrxiv.org/engage/chemrxiv/article-details/66f8658812ff75c3a1cb235d
Journal of the American Chemical Society, 2024
Recommended citation: Ezenwa, S.; Montalvo-Castro, M; Hoffman, A. J.; Locht, H.; Atteberry, J.; Jan, D.-Y.; Schmidthorst, M.; Chmelka, B.; Hibbitts, D.; Gounder, R. Synthetic Placement of Active Sites in MFI Zeolites for Selective Toluene Methylation to para-Xylene. J. Am. Chem. Soc. 2024, 146, 15, 10666–10678. DOI: 10.1021/jacs.4c00373. https://pubs.acs.org/doi/10.1021/jacs.4c00373
ACS Catalysis, 2023
Recommended citation: Balcom, H.; Hoffman, A. J.; Locht, H.; Hibbitts, D. Brønsted Acid Strength Does Not Change for Bulk and External Sites of MFI except for Al Substitution Where Silanol Groups Form. ACS Catal. 2023, 4470–4487. DOI: 10.1021/acscatal.3c00076. https://pubs.acs.org/doi/10.1021/acscatal.3c00076
ACS Catalysis, 2022
Recommended citation: Hoffman, A. J.; Asokan, C.; Gadinas, N.; Schroeder, E.; Zakem, G.; Nystrom, S. V.; Getsoian, A. “Bean”; Christopher, P.; Hibbitts, D. Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2 O3 with Varying Hydroxyl Contents during NO Reduction by CO. ACS Catal. 2022, 12 (19), 11697–11715. DOI: 10.1021/acscatal.2c02813. https://pubs.acs.org/doi/10.1021/acscatal.2c02813
Chemistry of Materials, 2022
Recommended citation: Bickel, E. E.; Hoffman, A. J.; Lee, S.; Snider, H. E.; Nimlos, C. T.; Zamiechowski, N. K.; Hibbitts, D. D.; Gounder, R. Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents. Chem. Mater. 2022, 34 (15), 6835–6852. DOI: 10.1021/acs.chemmater.2c01083. https://pubs.acs.org/doi/10.1021/acs.chemmater.2c01083
ACS Materials Au, 2022
Recommended citation: Marsden, G.; Kostetskyy, P.; Sekiya, R.-S.; Hoffman, A.; Lee, S.; Gounder, R.; Hibbitts, D.; Broadbelt, L. J. Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling. ACS Mater. Au 2022, 2 (2), 163–175. DOI: 10.1021/acsmaterialsau.1c00057. https://pubs.acs.org/doi/10.1021/acsmaterialsau.1c00057
The Journal of Physical Chemistry C, 2021
Recommended citation: Hoffman, A. J.; Asokan, C.; Gadinas, N.; Kravchenko, P.; Getsoian, A. “Bean”; Christopher, P.; Hibbitts, D. Theoretical and Experimental Characterization of Adsorbed CO and NO on γ-Al2O3-Supported Rh Nanoparticles. J. Phys. Chem. C 2021, 125 (36), 19733–19755. DOI: 10.1021/acs.jpcc.1c05160. https://pubs.acs.org/doi/10.1021/acs.jpcc.1c05160
Journal of catalysis, 2021
Recommended citation: Kilburn, L.; DeLuca, M.; Hoffman, A. J.; Patel, S.; Hibbitts, D. Comparing Alkene-Mediated and Formaldehyde-Mediated Diene Formation Routes in Methanol-to-Olefins Catalysis in MFI and CHA. J. Catal. 2021, 400, 124–139. DOI: 10.1016/j.jcat.2021.05.010. https://linkinghub.elsevier.com/retrieve/pii/S0021951721001950
Chemistry of Materials, 2020
Recommended citation: Nimlos, C. T.; Hoffman, A. J.; Hur, Y. G.; Lee, B. J.; Di Iorio, J. R.; Hibbitts, D. D.; Gounder, R. Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and Its Alteration by Organic and Inorganic Structure-Directing Agents. Chem. Mater. 2020, 32 (21), 9277–9298. DOI: 10.1021/acs.chemmater.0c03154. https://pubs.acs.org/doi/10.1021/acs.chemmater.0c03154
Angewandte Chemie International Edition, 2020
Recommended citation: Hoffman, A. J.; Bates, J. S.; Di Iorio, J. R.; Nystrom, S. V.; Nimlos, C. T.; Gounder, R.; Hibbitts, D. Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Aluminum Distributions Preferentially Stabilize Alkanol Dehydration Transition States. Angew. Chem. Int. Ed 2020, 59 (42), 18686–18694. DOI: 10.1002/anie.202007790. https://onlinelibrary.wiley.com/doi/10.1002/anie.202007790
ACS Catalysis, 2020
Recommended citation: Allen, M. C.; Hoffman, A. J.; Liu, T.; Webber, M. S.; Hibbitts, D.; Schwartz, T. J. Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol. ACS Catal. 2020, 10 (12), 6771–6785. DOI: 10.1021/acscatal.0c01328. https://pubs.acs.org/doi/10.1021/acscatal.0c01328
Journal of Catalysis, 2019
Recommended citation: Di Iorio, J. R.; Hoffman, A. J.; Nimlos, C. T.; Nystrom, S.; Hibbitts, D.; Gounder, R. Mechanistic Origins of the High-Pressure Inhibition of Methanol Dehydration Rates in Small-Pore Acidic Zeolites. J. Catal. 2019, 380, 161–177. DOI: 10.1016/j.jcat.2019.10.012. https://linkinghub.elsevier.com/retrieve/pii/S0021951719305111
ACS Catalysis, 2019
Recommended citation: DeLuca, M.; Kravchenko, P.; Hoffman, A.; Hibbitts, D. Mechanism and Kinetics of Methylating C6 –C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites. ACS Catal. 2019, 9 (7), 6444–6460. DOI: 10.1021/acscatal.9b00650. http://pubs.acs.org/doi/10.1021/acscatal.9b00650
The Journal of Physical Chemistry C, 2019
Recommended citation: Hoffman, A.; DeLuca, M.; Hibbitts, D. Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations. J. Phys. Chem. C 2019, 123 (11), 6572–6585. DOI: 10.1021/acs.jpcc.8b12230. http://pubs.acs.org/doi/10.1021/acs.jpcc.8b12230
ACS Catalysis, 2018
Recommended citation: Nystrom, S.; Hoffman, A.; Hibbitts, D. Tuning Brønsted Acid Strength by Altering Site Proximity in CHA Framework Zeolites. ACS Catal. 2018, 8 (9), 7842–7860. DOI: 10.1021/acscatal.8b02049. http://pubs.acs.org/doi/10.1021/acscatal.8b02049