PIRE: Integrated Computational Materials Engineering for Active Materials and Interfaces in Chemical Fuel Production

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A major challenge before renewable energy technologies can be implemented at global scales is to find a way to store the energy produced by intermittent sources such as the wind and the sun. Existing technologies fail to meet the energy storage demand and novel solutions are needed. An attractive technology that can potentially meet the growing demand is solid oxide electrolysis, where electrical energy produced by renewables is converted into chemical energy and stored for later use. Solid oxide electrolysis cells (SOECs) are complex, integrated material systems that use electrical energy as input to catalyze chemical reactions that produce chemical fuels. However, at present SOECs last for only a few hundreds of hours primarily because of degradation and failure at interfaces and in the bulk. In this project, an international partnership, comprising the University of Illinois at Urbana-Champaign, University of California at Berkeley, and Northwestern University in the U.S. and Kyushu University in Japan, has been formed to demonstrate an integrated approach to enabling SOEC technology. This PIRE award uniquely combines the world-class experimental resources and expertise at KU with the complimentary experimental expertise at UCB and NU, and the world-class computational facilities and expertise at Illinois to solve the energy storage grand challenge. This project will have a lasting institutional impact, including long-term synergistic collaborations between U.S. and Japan; extensive research and training for students and early career investigators in cutting-edge interdisciplinary topics in an international collaborative context, and outreach to K-12 teachers, science museums and summer camps. The integrated PIRE project will advance research in a number of disciplinary areas, including materials, physics, chemistry, engineering and computational science, and create a global citizenry to power the future. This project will develop an integrated computational and experimental approach to design efficient, reliable, low temperature, extended lifetime SOECs. The novel aspects of the proposal are: 1) Computational and experimental design of novel proton and oxygen-ion conducting electrolytes. This effort will involve the design and development of proton conducting oxides with sufficient stability, operating temperature of 600?aC or lower, higher energy efficiencies at acceptable current density and high proton conductivity. 2) Computational and experimental design of novel electrodes focusing on chemistry and microstructure. This effort will involve the design and development of high-activity electrodes based on microstructure optimization and materials activity. In addition, a detailed understanding of new electrodes such as the Ruddlesden-Popper structures and ordered perovskites will be developed. 3) Computational models and experimental validation of degradation modes in SOECs. This will involve the development of a comprehensive understanding of degradation modes at electrolyte/electrode interfaces focusing on relationships between temperature and applied potential to cation segregation, bubble formation, delamination and fracture. The computational effort is strongly tied with the experimental effort and all computational predictions will be validated with experiments. Undergraduate, graduate and postdoctoral researchers will be engaged in a rich US-Japan exchange program and their PIRE research and education experience will prepare them for challenging positions in the global workplace. Outreach activities will focus on K-12 engagement, teacher training, disseminating knowledge via science museums, and summer camps.This award is cofunded by the Division of Advanced Cyberinfrastructure, Directorate for Computer and Information Science and Engineering.