Halide substitution in Ca(BH4)2

Hilde Grove; Line H. Rude; Torben R. Jensen; Marta Corno; Piero Ugliengo; Marcello Baricco; Magnus H. Sørby; Bjørn C. Hauback

doi:10.1039/c3ra46226a

Halide substitution in Ca(BH₄)₂

Hilde Grove
, Line H. Rude
, Torben R. Jensen
, Marta Corno
, Piero Ugliengo
, Marcello Baricco
, Magnus H. Sørby
, Bjørn C. Hauback

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

Halide substitution in Ca(BH₄)₂ has been investigated in ball milled mixtures of Ca(BH₄)₂ and CaX₂ (X = F, Cl, Br) with different molar ratios. In situ synchrotron radiation powder X-ray diffraction measurements of Ca(BH₄)₂ + CaCl₂ with 1-:-0.5, 1-:-1 and 1-:-2 molar ratios reveal that no substitution of Cl^- for BH₄^- occurs from the ball milling process. However, substitution readily occurs after the transitions from α- to β-Ca(BH₄)₂ and from orthorhombic to tetragonal CaCl₂ upon heating above ∼250 °C, which is evident from both contraction of the unit cell and changes in the relative Bragg peak intensities, in agreement with theoretical calculations. Rietveld analyses of the obtained β-Ca((BH₄)_1-xCl_x) ₂ solid solutions indicate compositions from x = 0 to 0.6, depending on the amount of CaCl₂ in the parent mixtures. β-Ca((BH ₄)_0.5Cl_0.5)₂ was investigated by differential scanning calorimetry and has a slightly higher decomposition temperature compared to pure Ca(BH₄)₂. No substitution with CaF₂ or CaBr₂ is observed.

Lingua originale	Inglese
pagine (da-a)	4736-4742
Numero di pagine	7
Rivista	RSC Advances
Volume	4
Numero di pubblicazione	9
DOI	https://doi.org/10.1039/c3ra46226a
Stato di pubblicazione	Pubblicato - 2014
Pubblicato esternamente	Sì

Accesso al documento

10.1039/c3ra46226a

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title = "Halide substitution in Ca(BH4)2",

abstract = "Halide substitution in Ca(BH4)2 has been investigated in ball milled mixtures of Ca(BH4)2 and CaX2 (X = F, Cl, Br) with different molar ratios. In situ synchrotron radiation powder X-ray diffraction measurements of Ca(BH4)2 + CaCl2 with 1-:-0.5, 1-:-1 and 1-:-2 molar ratios reveal that no substitution of Cl- for BH4- occurs from the ball milling process. However, substitution readily occurs after the transitions from α- to β-Ca(BH4)2 and from orthorhombic to tetragonal CaCl2 upon heating above ∼250 °C, which is evident from both contraction of the unit cell and changes in the relative Bragg peak intensities, in agreement with theoretical calculations. Rietveld analyses of the obtained β-Ca((BH4)1-xClx) 2 solid solutions indicate compositions from x = 0 to 0.6, depending on the amount of CaCl2 in the parent mixtures. β-Ca((BH 4)0.5Cl0.5)2 was investigated by differential scanning calorimetry and has a slightly higher decomposition temperature compared to pure Ca(BH4)2. No substitution with CaF2 or CaBr2 is observed.",

author = "Hilde Grove and Rude, \{Line H.\} and Jensen, \{Torben R.\} and Marta Corno and Piero Ugliengo and Marcello Baricco and S{\o}rby, \{Magnus H.\} and Hauback, \{Bj{\o}rn C.\}",

year = "2014",

doi = "10.1039/c3ra46226a",

language = "English",

volume = "4",

pages = "4736--4742",

journal = "RSC Advances",

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publisher = "Royal Society of Chemistry",

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T1 - Halide substitution in Ca(BH4)2

AU - Grove, Hilde

AU - Rude, Line H.

AU - Jensen, Torben R.

AU - Corno, Marta

AU - Ugliengo, Piero

AU - Baricco, Marcello

AU - Sørby, Magnus H.

AU - Hauback, Bjørn C.

PY - 2014

Y1 - 2014

N2 - Halide substitution in Ca(BH4)2 has been investigated in ball milled mixtures of Ca(BH4)2 and CaX2 (X = F, Cl, Br) with different molar ratios. In situ synchrotron radiation powder X-ray diffraction measurements of Ca(BH4)2 + CaCl2 with 1-:-0.5, 1-:-1 and 1-:-2 molar ratios reveal that no substitution of Cl- for BH4- occurs from the ball milling process. However, substitution readily occurs after the transitions from α- to β-Ca(BH4)2 and from orthorhombic to tetragonal CaCl2 upon heating above ∼250 °C, which is evident from both contraction of the unit cell and changes in the relative Bragg peak intensities, in agreement with theoretical calculations. Rietveld analyses of the obtained β-Ca((BH4)1-xClx) 2 solid solutions indicate compositions from x = 0 to 0.6, depending on the amount of CaCl2 in the parent mixtures. β-Ca((BH 4)0.5Cl0.5)2 was investigated by differential scanning calorimetry and has a slightly higher decomposition temperature compared to pure Ca(BH4)2. No substitution with CaF2 or CaBr2 is observed.

AB - Halide substitution in Ca(BH4)2 has been investigated in ball milled mixtures of Ca(BH4)2 and CaX2 (X = F, Cl, Br) with different molar ratios. In situ synchrotron radiation powder X-ray diffraction measurements of Ca(BH4)2 + CaCl2 with 1-:-0.5, 1-:-1 and 1-:-2 molar ratios reveal that no substitution of Cl- for BH4- occurs from the ball milling process. However, substitution readily occurs after the transitions from α- to β-Ca(BH4)2 and from orthorhombic to tetragonal CaCl2 upon heating above ∼250 °C, which is evident from both contraction of the unit cell and changes in the relative Bragg peak intensities, in agreement with theoretical calculations. Rietveld analyses of the obtained β-Ca((BH4)1-xClx) 2 solid solutions indicate compositions from x = 0 to 0.6, depending on the amount of CaCl2 in the parent mixtures. β-Ca((BH 4)0.5Cl0.5)2 was investigated by differential scanning calorimetry and has a slightly higher decomposition temperature compared to pure Ca(BH4)2. No substitution with CaF2 or CaBr2 is observed.

UR - https://www.scopus.com/pages/publications/84891445957

U2 - 10.1039/c3ra46226a

DO - 10.1039/c3ra46226a

M3 - Article

SN - 2046-2069

VL - 4

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