CEMS Seminar - Dr. Rachel Getman
Dr. Rachel Getman, Murdoch Family Endowed Associate Professor, Department of Chemical and Biomolecular Engineering, Clemson University
Seminar title: "Molecular-Level Insights into How Liquid Water Influences Catalytic Phenomena at Water/ Catalyst and Water/Electrocatalyst Interfaces"
Abstract:
Multiple societally important chemical reactions rely on catalytic processing in aqueous conditions, including biomass processing, electrochemical energy conversion, fertilizer production, and water purification. A goal of our work is to learn the molecular-level ways in which solvent molecules influence catalysis, both so that we can better understand catalyst fundamentals and so that we can garner insight needed to design new catalysts and optimize catalytic operating conditions. Experiments and simulations have uncovered a variety of ways in which water solvent influences catalytic phenomena. For example, it alters reaction intermediate and transition state energies, co-catalyzes certain reaction steps, and controls which catalytic pathways are followed. However, a comprehensive picture about how H2O molecules influence catalytic behavior, including their influence on catalytic energetics, remains unresolved. In this work, we use multiscale modeling involving density functional theory (DFT) and force-field molecular dynamics (ffMD) to examine how interfacial water influences the free energies of hydrophilic and hydrophobic adsorbates on hydrophobic Pt slabs, Pt electrodes, and supported Pt particles. We demonstrate how the polarity of the solvent, polarizability of the catalytic species, electric field at the interface, and hydrophilicity/hydrophobicity of the surface influence catalytic enthalpies and entropies of solvation. Further, we provide insights into how liquid/solid interfaces can be designed to control solvation thermodynamics as part of an ultimate goal of harnessing control over catalytic chemistry.
Rachel B. Getman is the Murdoch Family Endowed Associate Professor of Chemical and Biomolecular Engineering at Clemson University and the first woman to be tenured and promoted in her department in its 100-year history. Her research group uses quantum chemical calculations and Monte Carlo and molecular dynamics simulations to learn how to control molecular phenomena at fluid/solid interfaces. Dr. Getman is particularly interested in catalytic processes that occur under liquid solvent and in catalysis involving single transition metal cations. She holds a CAREER award from the National Science Foundation, a Clemson University College of Engineering, Computing and Applied Sciences Dean’s Faculty Fellows Award, a Clemson University Board of Trustees Award for Excellence, and a Professor of Affordable Learning Award from the South Carolina Affordable Learning Group. Dr. Getman presently serves as the President of the Southeastern Catalysis Society and as a Member-At-Large for the CATL Division of the American Chemical Society. In January 2022, she will begin a five-year term as Area Co-Chair of the Catalysis and Reaction Division of the American Institute of Chemical Engineers, along with Jesse Bond from Syracuse University. Dr. Getman earned dual BS degrees in Chemical Engineering and Business Administration from Michigan Technological University in 2004. She earned her PhD from the University of Notre Dame in 2009, where she worked with William Schneider simulating catalytic oxidations under ambient conditions. From 2009 – 2011, she was a Postdoctoral Research Fellow with Randall Snurr at Northwestern University, simulating gas storage in metal-organic frameworks (MOFs). Dr. Getman started her independent career in August 2011. She presently lives in Upstate South Carolina with her husband and their two children, who are ten and eight years old. In her free time, Dr. Getman enjoys running exhaustively long distances, reading young adult fiction novels that center young people of color, and being a swim, soccer, basketball, volleyball, cross country, guitar, and chess parent.
