Details
| Original language | English |
|---|---|
| Pages (from-to) | 3293-3300 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry A |
| Volume | 122 |
| Issue number | 12 |
| Publication status | Published - 8 Mar 2018 |
Abstract
Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na8[AlSiO4]6(BH4)2, 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 11B 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 Na8[AlSiO4]6(BH4)2, gaseous water, and molecular hydrogen at different temperatures were also calculated.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 122, No. 12, 08.03.2018, p. 3293-3300.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Identification of Intermediates during the Hydration of Na8[AlSiO4]6(BH4)2
T2 - A Combined Theoretical and Experimental Approach
AU - Schneider, Alexander G.
AU - Schomborg, Lars
AU - Rüscher, Claus H.
AU - Bredow, Thomas
N1 - Funding information: This work was supported by the Deutsche Forschungsgemein-schaft (DFG) within the project “Transport and reaction properties of new Boron-hydride-hydrate-oxide sodalites” (BR1768/8-1 and RU764/6-1). We thank M. Fechtelkord for the NMR measurements at the Institut für Geologie, Mineralogie und Geophysik of the Ruhr-Universita? Bochum.
PY - 2018/3/8
Y1 - 2018/3/8
N2 - Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na8[AlSiO4]6(BH4)2, 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 11B 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 Na8[AlSiO4]6(BH4)2, gaseous water, and molecular hydrogen at different temperatures were also calculated.
AB - Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na8[AlSiO4]6(BH4)2, 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 11B 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 Na8[AlSiO4]6(BH4)2, gaseous water, and molecular hydrogen at different temperatures were also calculated.
UR - http://www.scopus.com/inward/record.url?scp=85044833927&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.8b00898
DO - 10.1021/acs.jpca.8b00898
M3 - Article
C2 - 29517916
AN - SCOPUS:85044833927
VL - 122
SP - 3293
EP - 3300
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 12
ER -