Mobility and dynamics in the complex hydrides LiAlH4 and LiBH4
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This thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled ...
LiBH4 contains 18.5 wt% hydrogen and undergoes a structural phase transition (orthorhombic → hexagonal) at 381 K which is associated with a large increase in hydrogen and lithium solid-state mobility. We investigated the hydrogen dynamics in the low temper ...
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Lithiumborohydride (LiBH4) contains 18.5 wt % hydrogen and exhibits a structural phase transition (orthorhombic→ hexagonal) at 381 K, which is associated with a large increase in hydrogen and lithium mobility in the solid. Confining metal hydrides in a nan ...