Halide substitution in magnesium borohydride

Satoshi Hino; Jon Erling Fonneløp; Marta Corno; Olena Zavorotynska; Alessandro Damin; Bo Richter; Marcello Baricco; Torben R. Jensen; Magnus H. Sørby; Bjørn C. Hauback

doi:10.1021/jp303123q

Halide substitution in magnesium borohydride

Satoshi Hino
, Jon Erling Fonneløp
, Marta Corno
, Olena Zavorotynska
, Alessandro Damin
, Bo Richter
, Marcello Baricco
, Torben R. Jensen
, Magnus H. Sørby
, Bjørn C. Hauback

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

Abstract

The synthesis of halide-substituted Mg(BH ₄) ₂ by ball-milling, and characterization with respect to thermodynamics and crystal structure, has been addressed. The ball-milled mixture of Mg(BH ₄) ₂ and MgX ₂ (X = Cl, Br) has been investigated by in situ/ex situ synchrotron powder X-ray diffraction (SR-PXD), differential scanning calorimetry (DSC), and infrared and Raman spectroscopy. High resolution SR-PXD patterns reveal that the unit cell volume of β-Mg(BH ₄) ₂ in milled and annealed mixtures of Mg(BH ₄) ₂ with MgCl ₂/MgBr ₂ is smaller than that of pure β-Mg(BH ₄) ₂. This is due to substitution of BH ₄ ^- by Cl ^-/Br ^- ions which have ionic radii smaller than that of BH ₄ ^-. For comparison, ab initio calculations were run to simulate Cl substitution in α-Mg(BH ₄) ₂. The α-polymorph was used rather than the β-polymorph because the size of the unit cell was more manageable. Electronic energy data and thermodynamic considerations confirm the miscibility of MgCl ₂ and Mg(BH ₄) ₂, both in α- and β-polymorphs.

Lingua originale	Inglese
pagine (da-a)	12482-12488
Numero di pagine	7
Rivista	Journal of Physical Chemistry C
Volume	116
Numero di pubblicazione	23
DOI	https://doi.org/10.1021/jp303123q
Stato di pubblicazione	Pubblicato - 14 giu 2012
Pubblicato esternamente	Sì

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@article{3ea418ffece646dd85b1ea863c0c7be4,

title = "Halide substitution in magnesium borohydride",

abstract = "The synthesis of halide-substituted Mg(BH 4) 2 by ball-milling, and characterization with respect to thermodynamics and crystal structure, has been addressed. The ball-milled mixture of Mg(BH 4) 2 and MgX 2 (X = Cl, Br) has been investigated by in situ/ex situ synchrotron powder X-ray diffraction (SR-PXD), differential scanning calorimetry (DSC), and infrared and Raman spectroscopy. High resolution SR-PXD patterns reveal that the unit cell volume of β-Mg(BH 4) 2 in milled and annealed mixtures of Mg(BH 4) 2 with MgCl 2/MgBr 2 is smaller than that of pure β-Mg(BH 4) 2. This is due to substitution of BH 4 - by Cl -/Br - ions which have ionic radii smaller than that of BH 4 -. For comparison, ab initio calculations were run to simulate Cl substitution in α-Mg(BH 4) 2. The α-polymorph was used rather than the β-polymorph because the size of the unit cell was more manageable. Electronic energy data and thermodynamic considerations confirm the miscibility of MgCl 2 and Mg(BH 4) 2, both in α- and β-polymorphs.",

author = "Satoshi Hino and Fonnel{\o}p, \{Jon Erling\} and Marta Corno and Olena Zavorotynska and Alessandro Damin and Bo Richter and Marcello Baricco and Jensen, \{Torben R.\} and S{\o}rby, \{Magnus H.\} and Hauback, \{Bj{\o}rn C.\}",

year = "2012",

month = jun,

day = "14",

doi = "10.1021/jp303123q",

language = "English",

volume = "116",

pages = "12482--12488",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "23",

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TY - JOUR

T1 - Halide substitution in magnesium borohydride

AU - Hino, Satoshi

AU - Fonneløp, Jon Erling

AU - Corno, Marta

AU - Zavorotynska, Olena

AU - Damin, Alessandro

AU - Richter, Bo

AU - Baricco, Marcello

AU - Jensen, Torben R.

AU - Sørby, Magnus H.

AU - Hauback, Bjørn C.

PY - 2012/6/14

Y1 - 2012/6/14

N2 - The synthesis of halide-substituted Mg(BH 4) 2 by ball-milling, and characterization with respect to thermodynamics and crystal structure, has been addressed. The ball-milled mixture of Mg(BH 4) 2 and MgX 2 (X = Cl, Br) has been investigated by in situ/ex situ synchrotron powder X-ray diffraction (SR-PXD), differential scanning calorimetry (DSC), and infrared and Raman spectroscopy. High resolution SR-PXD patterns reveal that the unit cell volume of β-Mg(BH 4) 2 in milled and annealed mixtures of Mg(BH 4) 2 with MgCl 2/MgBr 2 is smaller than that of pure β-Mg(BH 4) 2. This is due to substitution of BH 4 - by Cl -/Br - ions which have ionic radii smaller than that of BH 4 -. For comparison, ab initio calculations were run to simulate Cl substitution in α-Mg(BH 4) 2. The α-polymorph was used rather than the β-polymorph because the size of the unit cell was more manageable. Electronic energy data and thermodynamic considerations confirm the miscibility of MgCl 2 and Mg(BH 4) 2, both in α- and β-polymorphs.

AB - The synthesis of halide-substituted Mg(BH 4) 2 by ball-milling, and characterization with respect to thermodynamics and crystal structure, has been addressed. The ball-milled mixture of Mg(BH 4) 2 and MgX 2 (X = Cl, Br) has been investigated by in situ/ex situ synchrotron powder X-ray diffraction (SR-PXD), differential scanning calorimetry (DSC), and infrared and Raman spectroscopy. High resolution SR-PXD patterns reveal that the unit cell volume of β-Mg(BH 4) 2 in milled and annealed mixtures of Mg(BH 4) 2 with MgCl 2/MgBr 2 is smaller than that of pure β-Mg(BH 4) 2. This is due to substitution of BH 4 - by Cl -/Br - ions which have ionic radii smaller than that of BH 4 -. For comparison, ab initio calculations were run to simulate Cl substitution in α-Mg(BH 4) 2. The α-polymorph was used rather than the β-polymorph because the size of the unit cell was more manageable. Electronic energy data and thermodynamic considerations confirm the miscibility of MgCl 2 and Mg(BH 4) 2, both in α- and β-polymorphs.

UR - https://www.scopus.com/pages/publications/84862285783

U2 - 10.1021/jp303123q

DO - 10.1021/jp303123q

M3 - Article

SN - 1932-7447

VL - 116

SP - 12482

EP - 12488

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 23

ER -

Halide substitution in magnesium borohydride

Abstract

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