Identification of Intermediates during the Hydration of Na[AlSiO](BH): A Combined Theoretical and Experimental Approach.

Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na[AlSiO](BH), its reaction with water was investigated theoretically and experimentally. Density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level were performed to identify the reaction intermediates.

Structure, Vibrational Spectra and (11)B-NMR Chemical Shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of Theory and Experiment.

Density functional theory (DFT) calculations at generalized gradient approximation (GGA) level were performed to interpret experimental IR and Raman vibrational spectra, to assign (11)B-NMR chemical shifts, and to calculate the structure of the tetrahydroxyborate sodalite Na8[AlSiO4]6(B(OH)4)2. Full optimization of the intercalated compound gave the following structural parameters of B(OH)4(-): B-O-B (105.3-115.

Structure and IR vibrational spectra of Na8[AlSiO4]6(BH4)2: comparison of theory and experiment.

The structure and IR vibrational spectra of tetrahydroborate sodalite (Na8[AlSiO4]6(BH4)2) were calculated using density functional theory (DFT) methods. The calculations, performed at the GGA hybrid DFT level yield a close agreement with XRD refinements of the structure and allow interpretation of observed bands of the enclosed BH4(–) and the framework and, in particular, a verification of hydrogen positions (Buhl, J.-C.