Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Alexander G. Schneider"'
Publikováno v:
The Journal of Physical Chemistry A. 122:3293-3300
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 functio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2caac9635994b8ef497b137f72d50300
https://doi.org/10.1021/acs.jpca.8b00898
https://doi.org/10.1021/acs.jpca.8b00898
Publikováno v:
The Journal of Physical Chemistry A. 120:7503-7509
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 tetra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b75de66bce4dc631265427b6bf0d1ca
https://doi.org/10.1021/acs.jpca.6b06508
https://doi.org/10.1021/acs.jpca.6b06508
Publikováno v:
The journal of physical chemistry. A. 118(34)
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 refinem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c515f09d4f6db06a256c51783440da78
https://pubmed.ncbi.nlm.nih.gov/25061811
https://pubmed.ncbi.nlm.nih.gov/25061811