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Structure and Stability of Multivalent Metal Tetraborohydrides

Published online by Cambridge University Press:  31 January 2011

Zbigniew Łodziana ,
Andreas Borgschulte ,
Robin Germaud ,
Arndt Remhof  and
Andreas Züttel
Zbigniew Łodziana
Affiliation:
zbigniew.lodziana@empa.ch
Andreas Borgschulte
Affiliation:
Anderas.Borgshulte@empa.ch, Empa, Hydrogen & Energy, Dubendorf, Switzerland
Robin Germaud
Affiliation:
Robin.Germaud@empa.ch, Empa, Hydrogen & Energy, Dubendorf, Switzerland
Arndt Remhof
Affiliation:
Arndt.Remhof@empa.ch, Empa, Hydrogen & Energy, Dubendorf, Switzerland
Andreas Züttel
Affiliation:
andreas.zuettel@empa.ch, Empa, Hydrogen & Energy, Dubendorf, Switzerland
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Abstract

Metal tetrahydroborates remain interesting materials as potential hydrogen storage media. In the present paper, we analyze thermodynamic stability of borohydrides of Al and Zr by means of extensive density functional calculations. We show that solid phases of these compounds are formed by dispersive Van der Waals forces. These compounds are thermodynamically unstable at room temperature with respect to decomposition to boron and hydrogen. Their stability is explained by formation of diborane as a necessary step in the decomposition path, pointing out to the kinetic factors that are important for the stability analysis of metal borohydrides.

Keywords

phase equilibriaHstorage
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009 , 1216-W07-07
Copyright
Copyright © Materials Research Society 2010

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