Molecular Modeling, Heterogeneous Catalysis, Rational Catalyst Design
Office: 205 Earle Hall
Education rachel getman with students
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.
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
Getman, R. B. “Molecular Simulations: Force Fields for Carbon Capture,” Nature Chemistry 4, 777-778 (2012), doi:10.1038/nchem.1461. (Invited News & Views, not peer reviewed.)
Enszer, J. A., Goodrich, V. E., and Getman, R. B. “Improvements in Computational Methods Courses in Chemical Engineering,” ASEE Annual Meeting Proceedings, San Antonio, TX, 10-13 June 2012.
Brand, S. K., Colón, Y. J., Getman, R. B., and Snurr, R. Q. “Design Strategies for Metal Alkoxide Functionalized Metal-Organic Frameworks for Ambient Temperature Hydrogen Storage,” Microporous and Mesoporous Materials, in press, doi:10.1016/j.micromeso.2012.12.020.
Yuan, D., Getman, R. B., Wei, Z., Snurr, R. Q., and Zhou, H.-C. “Stepwise Adsorption in a Mesoporous Metal-Organic Framework: Experimental and Computational Analysis,” Chemical Communications, 48, 3297-3299 (2012), doi:10.1039/c2cc17168f.
Getman, R.B., Bae, Y.-S., Wilmer, C. E., and Snurr, R. Q. “Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal-Organic Frameworks,” Chemical Reviews 112, 703-723 (2012), doi:101021/cr200217c.
Getman, R. B.; Miller, J. H.; Wang, K.; Snurr, R. Q. “Metal Alkoxide Functionalization in Metal-Organic Frameworks for Enhanced Ambient Temperature Hydrogen Storage,”J. Phys. Chem. C 2011, 115, 2066-2075.
Getman, R. B.; Schneider, W. F. “DFT-Based Coverage-Dependent Model of Pt-Catalyzed NO Oxidation,” ChemCatChem 2010, 2, 1450-1460.
Getman, R. B.; Schneider, W. F.; Smeltz, A. D.; Delgass, W. N.; Ribeiro, F. H. “Oxygen Coverage Effects on Molecular Dissociations at a Pt Metal Surface,” Phys. Rev. Lett. 2009, 102, 076101.
Getman, R. B.; Xu, Y.; Schneider, W. F. “Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111),” J. Phys. Chem. C 2008, 112, 9559-9572.
Smeltz, A. D.; Getman, R. B.; Schneider, W. F.; Ribeiro, F. H. “Coupled Theoretical and Experimental Analysis of Surface Coverage Effects of Pt Catalyzed NO and O2 Reaction to NO2 on Pt(111),” Catal. Today 2008, 136, 84-92.
Xu, Y.; Getman, R. B.; Shelton, W. A.; Schneider, W. F. “A First-Principles Investigation of the Effects of Pt Cluster Size on CO and NO Oxidation Intermediates and Energetics,” Phys. Chem. Chem. Phys. 2008, 10, 6009-6018.
Getman, R. B.; Schneider, W. F. “DFT-Based Characterization of the Multiple Adsorption Modes of Nitrogen Oxides on Pt(111),” J. Phys. Chem. C, 2007, 111, 389-387.
Open the original version of this page.