Collaborative Research: First-Principles Engineering of Nanoscale Kinetics in Advanced Hydrides

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General adoption of hydrogen as a vehicular fuel depends critically not only on theability to store hydrogen on-board at high volumetric and gravimetric densities, but alsoon the ability to extract it at sufficiently rapid rates. Recent experimental and theoreticalstudies have identified several new complex hydrides with thermodynamic propertiesand material storage capacities approaching practical levels. However, all thesematerials suffer from extremely poor kinetics.Intellectual merit: The focus of the proposed work is to develop a systematic, rationalapproach to designing novel nanostructured materials with fast (de)hydrogenationkinetics and favorable thermodynamics using state-of-the-art scientific computing. Theaccurate predictive power of first-principles modeling will be used to forecast andunderstand the microscopic kinetic processes involved in the hydrogen release anduptake and to design new material/catalyst systems with improved properties. Anin-depth atomistic picture of the chemical reactions, diffusion pathways, and phasechanges controlling the kinetics of hydrogen uptake and release will be developed.Fundamental factors that control hydrogen-metal bond strength, the role of surfacestructure and finite size on the thermodynamics and kinetics of hydride nanoparticleswill also be investigated. The effect of dopants and nanoscale catalysts in achieving fastkinetics and reversibility will be elucidated at the atomic level.Broader impact: The proposed work will aid in the development of computationalmaterials science courses. In addition, there will be student exchange betweenNorthwestern and UCLA, as students from each group will have the opportunity forextensive visits to the other. The results of the research will be disseminated throughthe education of graduate students, and introduction of undergraduate students tocomputational methods. It is expected that the skills acquired by the students, forexample in the use of computational modeling and simulation, will prepare them forfuture work in the industrial and educational communities. Finally, successfulcompletion of this research program will greatly assist the development of newhydrogen storage systems for clean, environmentally safe passenger vehicles.