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Rachel B. Getman, Ph.D.

Rachel GetmanAssociate Professor
Molecular Modeling, Heterogeneous Catalysis, Rational Catalyst Design
Phone: 864-656-5423
Office:  205 Earle Hall

rachel getman with studentsEducation

Ph.D., University of Notre Dame, 2009
B.S., Michigan Technological University, 2004

Research Interests:

Molecular Modeling, Heterogeneous Catalysis, Rational Catalyst Design

Professor Getman’s research involves using quantum and classical chemical modeling to understand chemical reaction pathways on solid catalysts. Specific areas of interest include understanding catalyst function, deriving reaction mechanisms, and optimizing catalyst composition using high throughput screening. We are especially interested in catalysts that employ transition metal active sites, such as extended metal surfaces, metal nanoparticles, and biomimetic metal-containing systems. We use molecular modeling to understand how these materials catalyze specific reactions and then derive catalyst-property relationships in order to predict optimal catalyst designs. Current research focuses on understanding both gas and aqueous phase catalysis. We are interested in developing catalysts for biomass reforming, water purification, exhaust gas treatment, and other applications.

Selected Publications

Tianjun Xie, Cameron J. Bodenschatz, and Rachel B. Getman, "Insights into the Roles of Water on the Aqueous Phase Reforming of Glycerol," Reaction Chemistry & Engineering, 2019. DOI: 10.1039/C8RE00267C

Rachel B. Getman, "Of Model-Based Pragmatism," Nature Catalysis, 2018, 1, 818-819. DOI: 10.1038/s41929-018-0177-3

Jiazhou Zhu and Rachel B. Getman, "Reaction Pathways and Microkinetic Modeling of n-Butane Oxidation to 1-Butanol on Cu, Cu3Pd, Pd, Ag3Pd, and PdZn (111) Surfaces," Industrial & Engineering Chemistry Research, 2018, 57, 5580-5590. DOI: 10.1021/acs.iecr.8b00589

Yu Li, Xiaohong Zhang, Ashwin Srinath, Rachel B. Getman, and Linh B. Ngo, "Combining HPC and Big Data Infrastructures in Large-Scale Post-Processing of Simulation Data: A Case Study," Published in PEARC '18 Proceedings of the Practice and Experience on Advanced Research Computing, Article No. 41, 2018. DOI: 10.1145/3219104.3229279

Steven Pellizzeri, Melissa Barona, Varinia Bernales, Pere Miro, Peilin Liao, Laura Gagliardi, Randall Q. Snurr, and Rachel B. Getman, "Catalytic Descriptors and Electronic Properties of Single-Site Catalysts for Ethene Dimerization to 1-Butene," Catalysis Today, 2018. DOI: 10.1016/j.cattod.2018.02.024

In Soo Kim, Zhanyong Li, Jian Zheng, Ana Platero-Prats, Andreas Mavrandonakis, Steven Pellizzeri, Magali Ferrandon, Aleksei Vjunov, Leighanne C. Gallington, Thomas Webber, Nicolaas A. Vermeulen, R. Lee Penn, Rachel B. Getman, Christopher J. Cramer, Karena W. Chapman, Donald M. Camaioni, John L. Fulton, Jonannes A. Lercher, Omar K. Farha, Joseph T. Hupp, and Alex B. F. Martinson, "Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework," Angewandte Chemie International Edition, 2017, 57, 909-913. DOI: 10.1002/anie.201708092

Tiffany M. Smith Pellizzeri, Colin D. McMillen, Steven Pellizzeri, Yimei Wen, Rachel B. Getman, George Chumanov, and Joseph W. Kolis, "Strontium Manganese Vanadates from Hydrothermal Brines: Synthesis and Structure of Sr2/Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)," Journal of Solid State Chemistry, 2017, 255, 225-233. DOI: 10.1016/j.jssc.2017.07.008

Peilin Liao, Rachel B. Getman, and Randall Q. Snurr, "Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study," ACS Applied Materials & Interfaces, 2017, 9, 33484-33492. DOI: 10.1021/acsami.7b02195

Xiaohong Zhang, Torrie E. Sewell, Brittany N. Glatz, Sapna Sarupria, and Rachel B. Getman, "On the Water Structure at Hydrophobic Interfaces and the Roles of Water on Transition-Metal Catalyzed Reactions: A Short Review," Catalysis Today, 2017, 285, 57-64. DOI: 10.1016/j.cattod.2017.02.002

Tianjun Xie, Sapna Sarupria, and Rachel B. Getman, "A DFT and MD Study of Aqueous Phase Dehydrogenation of Glycerol on Pt(111): Comparing Chemical Accuracy versus Computational Expense in Different Methods for Calculating Aqueous Phase System Energies," Molecular Simulation, 2017, 43, 370-378. DOI: 10.1080/08927022.2017.1285403

D. A. Gomez-Gualdron, S. T. Dix, R. B. Getman, and R. Q. Snurr. “A Modelling Approach for MOF-Encapsulated Metal Catalysts and Application to n-Butane Oxidation,” Physical Chemistry Chemical Physics, 17, 27596-27608 (2015). DOI: 10.1039/C5CP04705F.

S. T. Dix, J. K. Scott, R. B. Getman, C. T. Cambell. “Using Degrees of Rate Control to Improve Selective n-Butane Oxidation over Model MOF-Encapsulated Catalysts: Sterically-Constrained Ag3Pd(111),” Faraday Discussions, 188, 21-38 (2016). DOI: 10.1039/C5FD00198F.

S. T. Dix, D. A. Gomez-Gualdron, R.B. Getman. “Implications of Sterically Constrained n-Butane Oxidation Reactions on the Reaction Mechanism and Selectivity to 1-Butanol,” Surface Science, 653, 11-21 (2016). DOI: 10.1016/j.susc.2016.05.004.

S. L. Pellizzeri, I. A. Jones, H. A. Doan, R. Q. Snuff, and R. B. Getman. “Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol,” Catalyst Letters, accepted for publication. DOI: 10.1007/s10562-016-1890-7.

Bodenschatz, C.J., Sarupria, S., and Getman, R. B., "Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics," J. Phys. Chem. C., 2015, 119, 13642-13651, DOI: 10.1021/acs.jpcc.5b02333.

Baxter M. Ward and Rachel B. Getman, "Molecular Simulations of Physical and Chemical Adsorption under Gas and Liquid Environments using Force Field- and Quantum Mechanics-Based Methods," Molecular Simulation, 2014, 40, 678-689. DOI: 10.1080/08927022.2013.829226