On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study

A. Albinati; D. Colognesi; P. A. Georgiev; C. M. Jensen; A. J. Ramirez-Cuesta

doi:10.1016/j.jallcom.2012.01.094

On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study

A. Albinati, D. Colognesi, P. A. Georgiev, C. M. Jensen, A. J. Ramirez-Cuesta

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

We have measured inelastic neutron scattering (INS) spectra from Ti-doped polycrystalline alanates (NaAlH ₄ and Na ₃AlH ₆), at low temperature, in the energy transfer range 3-500 meV, both for thermally treated and untreated samples. From the spectral range corresponding to the fundamental vibrational bands of these aluminohydrides, accurate one-phonon spectra and hydrogen-projected densities of phonon states have been extracted and analyzed using ab initio lattice dynamics calculations. Satisfactory agreement has been found for the untreated samples. In the case of thermally treated samples, due to thermal decomposition, different ionic species are present and the sample composition could be quantitatively evaluated. No evidence for the existence of intermediate species such as AlH ₃ or AlH ₅ ^2- has been found.

Original language	English
Pages (from-to)	108-113
Number of pages	6
Journal	Journal of Alloys and Compounds
Volume	523
DOIs	https://doi.org/10.1016/j.jallcom.2012.01.094
State	Published - May 15 2012
Externally published	Yes

Funding

AA and PAG acknowledge the financial support from MIUR (PRIN 2007) and from the CARIPLO Foundation (Milan). DC wishes to thank the CNR and the “Firenze Hydrolab” project for support.

Funders	Funder number
Ministero dell’Istruzione, dell’Università e della Ricerca

Keywords

DFT
Metal hydrides
Neutron scattering
Spectroscopy

Access to Document

10.1016/j.jallcom.2012.01.094

Cite this

@article{b0be4e28cf0743a8944a0e1d535f8537,

title = "On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study",

abstract = "We have measured inelastic neutron scattering (INS) spectra from Ti-doped polycrystalline alanates (NaAlH 4 and Na 3AlH 6), at low temperature, in the energy transfer range 3-500 meV, both for thermally treated and untreated samples. From the spectral range corresponding to the fundamental vibrational bands of these aluminohydrides, accurate one-phonon spectra and hydrogen-projected densities of phonon states have been extracted and analyzed using ab initio lattice dynamics calculations. Satisfactory agreement has been found for the untreated samples. In the case of thermally treated samples, due to thermal decomposition, different ionic species are present and the sample composition could be quantitatively evaluated. No evidence for the existence of intermediate species such as AlH 3 or AlH 5 2- has been found.",

keywords = "DFT, Metal hydrides, Neutron scattering, Spectroscopy",

author = "A. Albinati and D. Colognesi and Georgiev, {P. A.} and Jensen, {C. M.} and Ramirez-Cuesta, {A. J.}",

year = "2012",

month = may,

day = "15",

doi = "10.1016/j.jallcom.2012.01.094",

language = "English",

volume = "523",

pages = "108--113",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier",

}

TY - JOUR

T1 - On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates

T2 - An inelastic neutron scattering study

AU - Albinati, A.

AU - Colognesi, D.

AU - Georgiev, P. A.

AU - Jensen, C. M.

AU - Ramirez-Cuesta, A. J.

PY - 2012/5/15

Y1 - 2012/5/15

N2 - We have measured inelastic neutron scattering (INS) spectra from Ti-doped polycrystalline alanates (NaAlH 4 and Na 3AlH 6), at low temperature, in the energy transfer range 3-500 meV, both for thermally treated and untreated samples. From the spectral range corresponding to the fundamental vibrational bands of these aluminohydrides, accurate one-phonon spectra and hydrogen-projected densities of phonon states have been extracted and analyzed using ab initio lattice dynamics calculations. Satisfactory agreement has been found for the untreated samples. In the case of thermally treated samples, due to thermal decomposition, different ionic species are present and the sample composition could be quantitatively evaluated. No evidence for the existence of intermediate species such as AlH 3 or AlH 5 2- has been found.

AB - We have measured inelastic neutron scattering (INS) spectra from Ti-doped polycrystalline alanates (NaAlH 4 and Na 3AlH 6), at low temperature, in the energy transfer range 3-500 meV, both for thermally treated and untreated samples. From the spectral range corresponding to the fundamental vibrational bands of these aluminohydrides, accurate one-phonon spectra and hydrogen-projected densities of phonon states have been extracted and analyzed using ab initio lattice dynamics calculations. Satisfactory agreement has been found for the untreated samples. In the case of thermally treated samples, due to thermal decomposition, different ionic species are present and the sample composition could be quantitatively evaluated. No evidence for the existence of intermediate species such as AlH 3 or AlH 5 2- has been found.

KW - DFT

KW - Metal hydrides

KW - Neutron scattering

KW - Spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=84858299109&partnerID=8YFLogxK

U2 - 10.1016/j.jallcom.2012.01.094

DO - 10.1016/j.jallcom.2012.01.094

M3 - Article

AN - SCOPUS:84858299109

SN - 0925-8388

VL - 523

SP - 108

EP - 113

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -

On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this