Materials for Electrochemical Energy Conversion: From Fundamental Physics to Advanced Design

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This application supports a research program in "Electrochemical Materials for Energy Applications: From Fundamental Physics to Advanced Design". It explores the realms of theoretical chemical physics and electrochemical materials modeling. The long-term objective is to develop hierarchical approaches in materials modeling, outfitted with predictive capabilities for innovative design and diagnostics. The societal incentive is the global energy challenge. Ever-increasing energy demand, inefficient energy use, and fatal impacts of the fossil fuel-based energy economy on environment and climate drive worldwide efforts in energy research. The sublime versatility of electrochemical materials and devices as well as their unmatched thermodynamic efficiency and reduced environmental impact, famously noted by Ostwald in 1894, spur the development of electrochemical technologies. Soft protonic materials and porous electrodes are generic components of such technologies. We pursue profound research programs in both areas, encompassing phenomena from atomistic scale to the macroscopic device level. **This proposal focuses on theory and modeling of proton-conducting polymer electrolyte membranes. It strives to develop a deep theoretical understanding of how structure and composition of these materials dictate their physicochemical properties and operation. The foremost objective of electrolyte research is to develop highly transport-selective materials that facilitate proton transport and suppress the transport of all other species, including electrons, solvent molecules and reactant gases. Critical scientific challenges in view of this objective are to elucidate structural and dynamic effects of solvent, charge-bearing surface groups of the ionomer, and porous host material on proton transport. The main directions in theoretical membrane research that we will pursue involve a theory of ionomer bundle formation and bundle elasticity; a theory of water sorption and invasion; a theory of bundle breakage and fracture formation; and studies of proton motion at acid-functionalized interfaces using molecular modeling and soliton theory. **This program will help explaining the properties of membranes with different chemical architecture and composition. Results will guide efforts in the assembly of novel hierarchically structured materials. Moreover, our insights will be of value for important classes of phenomena and materials beyond polymer electrolyte membranes, to name a few: structure formation, water invasion and fracture formation in elastic porous media; proton transport at polyelectrolyte brushes, biomembranes, and lipid monolayers. On all of these aspects, we will interact closely with experimental groups in order to systematically scrutinize theoretical findings and explore their practical utility. **As a long-term perspective, our comprehensive programs in electrolyte and electrode research will furnish the theoretical framework for the design and integration of nanoprotonic materials and devices. The viability of future energy technologies and infrastructures hinges on the success of sustained efforts in fundamental materials science. The interdisciplinary outreach of this program and its exceptional bandwidth of theoretical and computational research in physics and chemistry, offer excellent learning and career perspectives for students. Students will gain a firm grasp of modern directions in materials science, requirements on electrochemical systems, and modern experimental techniques. In the realm of their own research, they will have opportunities to learn, develop, and apply a suite of modern methods in theoretical chemical physics and computational materials science.