Interfaces separate phases, and they exist everywhere: we can see and perceive them in nature but also in man-made materials, tools, and devices that we use daily. Between two phases separated by an interface there may be transport and chemical reactions among the various components, and a lot of other physical/chemical events that depend on the specific system. In particular, interfacial phenomena dominates the actual performance of electrochemical devices such as batteries and belong to the second category of evolving interfaces. This is the topic of my talk. The tools we use to “interrogate” interfaces are based on theory and computation, and they usually start at the atomistic level involving electrons, nuclei, and molecules, or assembled surfaces and interphases of nanoscopic dimensions. However, we expect the knowledge developed using the “theoretical microscope” to be useful to understand, predict, and hopefully control the battery macroscopic behavior. Regarding this point, I will show how coarse-grained modeling may help, and how much we gain when integrating our modeling to the experiments. I will refer to a couple of chemistries that are used in current advanced battery technologies. Interfaces Li metal anode/electrolyte, and cathode/electrolyte, for liquid and solid electrolytes. I will describe the distinct behavior of interfaces involving electrolytes interacting with metal-oxide cathodes, from others interacting with sulfur-based cathodes. I will end with a critical outlook of the most critical issues and needs both in modeling and experimentation for further development of advanced, longer-life, stable battery components and technologies.
Dr. Perla B. Balbuena is full Professor of the Department of Chemical Engineering at Texas A&M University since 2004; she currently holds the Mike O’Connor Chair I. Dr. Balbuena also has joint appointments as Professor of Materials Science and Engineering (since 2006) and Professor of Chemistry at Texas A&M (since 2016). Dr. Balbuena obtained her PhD from the University of Texas at Austin, MSc from the University of Pennsylvania, and BSc from Universidad Tecnologica Nacional, Argentina, all in Chemical Engineering. From 1984 to 1990 she was Associate Professor at Universidad Nacional del Litoral (INTEC) and Associate Researcher of CONICET (Argentina National Research Council). From 1997 to 2004 she was Assistant and then Associate Professor at the University of South Carolina. Her research focuses on first-principles computational materials design, with main areas in interfacial phenomena for batteries, catalysis, and electrocatalysis. She has done pioneering work in computational analysis of lithium ion batteries and fuel cell materials, and has also investigated materials for CO2 capture, electrocatalysis, and photocatalysis. Dr. Balbuena is author of 324 scientific articles in peer-reviewed journals and has co-edited five books in her areas of specialization. She was elected AAAS Fellow in 2013, and AIChE Fellow in 2020.