Computational Modeling of Functional Materials for Energy Applications

Y-L Lee, J. Park, H.P. Paudel, T. Jia, A. Ramazani, Y. Duan
National Energy Technology Laboratory,
United States

Keywords: functional materials, density functional theory,solid oxide fuel cells, high-temperature optical sensing materials, oxygen carriers, CO2 capture, tritium production


Functional materials are widely used in many energy applications and are found in all classes of materials and are generally characterized as those materials which possess particularly native properties and functions of their own (such as energy storage, magnetism, piezoelectricity, sensing, optics, etc.). Exploring such functional properties of these materials is, therefore, a key for each application of the target. The computational simulation can play an important role for rapid screening and rational designing of functional material candidates for specific application at low-cost. Instead of experimental trial-and-errors on vast of materials examining the different properties for each and every application of interest, the high-throughput computational methods can screen large number of materials from existing material database and only those predicted most-promising candidates will be further validated by experimental measurements. First-principles density functional theory (DFT) has been widely used for simulating the atomic-scale and nano-scale phenomena of materials engineering, materials optimization, and materials discovery. Executing DFT software on high-performance computer allows to exploring larger number of systems rapidly at lower cost. In addition, computational modeling can design and synthesize new materials which do not exist in the database. In this presentation, we demonstrate using the multi-scale modeling executed by high-performance computing to simulate functional materials for several energy-related applications including solid oxide fuel cells, high-temperature optical sensing materials, oxygen carriers, CO2 capture, and the tritium production in nuclear reactor.