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 rivistaArticolo in rivistapeer 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 originaleInglese
pagine (da-a)12482-12488
Numero di pagine7
RivistaJournal of Physical Chemistry C
Volume116
Numero di pubblicazione23
DOI
Stato di pubblicazionePubblicato - 14 giu 2012
Pubblicato esternamente

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