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.
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References
L. Schlapbach and A. Züttel, Nature, 414 353 (2001).
W. Grochala and P. Edwards Chem. Rev., 104 1283 (2004).
T. Marks and J. Kolb Chem. Rev., 77 263 (1977).
F. Buchter Z. Eodziana P. Mauron A. Remhof O. Friedrichs A. Borgschulte A. Züttel, D. Sheptyakov T. Straessle A.J. Ramirez-Cuesta, Phys. Rev. B78 094302 (2008).
V. Ozolins E.H. Majzoub C. Wolverton Phys. Rev. Lett., 100 135501 (2008).
J. Voss J.S. Hummelshoj Z. Eodziana T. Vegge J. Phys.: Condens. Matter 21 012203 (2009).
Y. Filinchuk E. Roennebro D. Chandra Acta Mater., 57 732 (2009).
F. Buchter et al., J. Phys. Chem. C113 17223 (2009).
I. Demachy F. Volatron Inorg. Chem., 33 3965 (1994).
H. Hoekstra J. Katz J. Am. Chem. Soc., 71 2488 (1949).
G. Kresse and J. Furthmüller, Phys. Rev. B54 11169 (1996).
J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett., 77 3865 (1996).
Z. Eodziana and K. Parlinski Phys. Rev. B67 174106 (2003).
A. Al-Kahtani, D.L. Williams J.W. Nibler S.W. Sharpe J. Phys. Chem. A102 537 (1998).
L. Gurvich I.V. Veyts C.B. Alcock Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere Pub. Co., New York, 1989.
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Łodziana, Z., Borgschulte, A., Gremaud, R. et al. Structure and Stability of Multivalent Metal Tetraborohydrides. MRS Online Proceedings Library 1216, 707 (2009). https://doi.org/10.1557/PROC-1216-W07-07
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DOI: https://doi.org/10.1557/PROC-1216-W07-07