Berlin 2008 – wissenschaftliches Programm
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SYMS: Symposium Modern developments in multiphysics materials simulations
SYMS 1: Modern developments in multiphysics materials simulations I
SYMS 1.3: Hauptvortrag
Donnerstag, 28. Februar 2008, 15:00–15:30, A 151
Discovery of Novel Hydrogen Storage Materials: An Atomic Scale Computational Approach — •Chris Wolverton — Department of Materials Science and Engineering, Northwestern University, Evanston, IL USA
Practical hydrogen storage for mobile applications requires materials that exhibit high hydrogen densities, low decomposition temperatures, and fast kinetics for absorption and desorption. Unfortunately, no reversible materials are currently known that possess all of these attributes. Here we present an overview of our recent efforts aimed at developing a first-principles computational approach to the discovery of novel hydrogen storage materials. Such an approach requires several key capabilities to be effective: (i) Accurate prediction of decomposition thermodynamics, (ii) Prediction of crystal structures for unknown hydrides, and (iii) Prediction of preferred decomposition pathways. We present examples that illustrate each of these three capabilities: (i) prediction of hydriding enthalpies and free energies across a wide range of hydride materials, (ii) prediction of low-energy crystal structures for complex hydrides, [such as Ca(AlH4)2 CaAlH5, and Li2NH], and (iii) predicted decomposition pathways for Li4BN3H10 and destabilized systems based on combinations of LiBH4, Ca(BH4)2 and metal hydrides. For the destabilized systems, we propose a set of thermodynamic guidelines to help identify thermodynamically viable reactions. These capabilities have led to the prediction of several novel high-density hydrogen storage materials and reactions.