Spatial Configurations of Ti- and Ni- Species Catalyzing Complex Metal Hydrides: X-Ray Absorption Studies and First-Principles DFT and MD Calculations

We have performed Ti K-edge EXAFS and XANES measurements on 4 and 3 wt% TiCl3-activated NaAlH4 and (LiBH4+0.5MgH2) and Ni K-edge measurements on 3 and 11 wt% NiCl2-activated (LiBH4+0.5MgH2) and (Li3BN2H8) - prospective hydrogen storage materials. The valence of Ti and Ni is close to zero and invaria...

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Bibliographische Detailangaben
Hauptverfasser:	Ignatov, A Yu, Graetz, J, Chaudhuri, S, Salguero, T T, Vajo, J J, Meyer, M S, Pinkerton, F E, Tyson, T A
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	ABSORPTION SPECTROSCOPY CLUSTER EXPANSION DEBYE-WALLER FACTOR DENSITY FUNCTIONAL METHOD DIFFUSION DOPED MATERIALS ELECTRONS FINE STRUCTURE HYDRIDES HYDROGEN HYDROGEN STORAGE INTERATOMIC DISTANCES MATERIALS SCIENCE MOLECULAR DYNAMICS METHOD MULTIPLE SCATTERING NICKEL ALLOYS PHASE STABILITY STRUCTURAL MODELS TITANIUM ALLOYS TITANIUM BORIDES X-RAY SPECTROSCOPY
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