(2e) Computational Assessment of Catalytic Materials

Recent advances in computational methods and hardware have permitted theory to guide the design of heterogeneous and homogeneous catalysts. Rapid screening methods such as machine learning (ML) have been leveraged to identify many promising catalysts for CO₂ reduction, ligands for homogeneous catalysis, and organic structure-directing agents (OSDAs) for synthesizing zeolites. Heterogeneous catalysis will play a key role in energy and chemical industries as global needs for their products grow. Rapidly improving computational tools promise concomitant improvements in catalyst development for these industries. Studies employing these tools must combine rapid screening protocols with rigorous computational follow-up studies using more accurate methods such as density functional theory (DFT) mechanistic studies in collaboration with experimental experts who study kinetics and catalyst synthesis.

During my Ph.D. with David Hibbitts at Florida, I used DFT to study the properties of Brønsted acid zeolite catalysts and single-atom Rh catalysts for NO_x reduction. Specifically, I used deprotonation energies (DPE) and methanol dehydration to study the effects of different Al distributions on catalysis in CHA and MFI zeolites in collaboration with Prof. Raj Gounder (Purdue) and Prof. Linda Broadbelt (Northwestern) [1–6]. I also collaborated with the Gounder group on several studies examining the interactions of different OSDAs with Al in zeolites and with inorganic SDAs during synthesis [7–8]. Finally, I also studied the structure and behavior of Rh nanoparticles and single-atoms supported on γ-Al₂O₃ to understand their distinct behaviors during NO_x reduction in three-way catalysts in collaboration with Prof. Phil Christopher (UCSB) and Dr. Bean Getsoian (Ford). During my postdoc at MIT with Rafael Gómez-Bombarelli, I began working with higher-throughput screening methods to evaluate Al distributions in zeolites synthesized using different OSDAs in collaboration with Profs. Roman (MIT), Olivetti (MIT), Molier (ITQ), and BASF.

Teaching Interests

My undergraduate degree is in Chemistry, my Ph.D. is in Chemical Engineering, and my post-doctoral work is in Materials Science and Engineering. As such, I feel best qualified and most excited to teach core undergraduate courses such as reaction engineering and materials for chemical engineers; and core graduate courses such as statistical mechanics and chemical kinetics. Additionally, I hope to be able to teach graduate electives on molecular-level heterogeneous catalysis and computational methods in the chemical sciences. As an undergraduate, I served as a teaching assistant for a junior chemistry lab and spent two semesters as a teaching assistant for the graduate statistical mechanics course and two additional semesters as a teaching assistant for the graduate chemical engineering lab course at the University of Florida.

Select Publications

[1] S. Nystrom^†; A. Hoffman^†; D. Hibbitts. ACS Catal., 2018.

[2] A. Hoffman; M. DeLuca; D. Hibbitts*. J. Phys. Chem. C, 2019.

[3] J. Di Iorio; A. J. Hoffman; C. Nimlos; S. Nystrom; D. Hibbitts*; R. Gounder*. J. Catal., 2019.

[4] A. J. Hoffman; et al. Angew. Chem. Int. Ed., 2020.

[5] G. Marsden; P. Kostetskyy; R. Sekiya; A.J. Hoffman; S. Lee; R. Gounder; D. Hibbitts; and L.J. Broadbelt*. ACS Materials Au, 2021.

[6] H. Balcom^†, A. J. Hoffman^†, H. Locht, D. Hibbitts*. Brønsted Acid Strength Does Not Change for Bulk and External Sites of MFI. ACS Catal., 2023.

[7] C. Nimlos^†; A.J. Hoffman^†; Y. Hur; J. Di Iorio; D. Hibbitts*; R. Gounder*. Chem. Mater., 2020.

[8] E. E. Bickel; A. J. Hoffman; S. Lee; H. E. Snider; C. T. Nimlos; N. K. Zamiechowski; D. Hibbitts; R. Gounder*. Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents. Chem. Mater., 2022.

[9] A.J. Hoffman; C. Asokan; N. Gadinas; P. Kravchenko; A. Getsoian; P. Christopher*; D. Hibbitts*. J. Phys. Chem. C, 2021.

[10] A. J. Hoffman^†, C. Asokan^†, N. Gadinas, E. Schroeder, G. Zakem, S. V. Nystrom, A. Getsoian, P. Christopher*, D. Hibbitts*. ACS Catal., 2022.