Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : 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 g...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (12), p.3293-3300
Main Authors: Schneider, Alexander G, Schomborg, Lars, Rüscher, Claus H, Bredow, Thomas
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. We compared experimental IR spectra and B NMR chemical shifts with theoretical results for selected molecules in the sodalite cage. Furthermore, the free energies of reaction of the intermediates with respect to Na [AlSiO ] (BH ) , gaseous water, and molecular hydrogen at different temperatures were also calculated.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.8b00898