A Density Functional Study of α-Mg(BH4)2
Source abstract
Abstract
Boranates (tetrahydroborates) are studied intensively because of their potential use as hydrogen storage materials. In this Article, we present a first-principles study of α-Mg(BH 4 ) 2 at the level of density functional theory. We optimize the complex structure of α-Mg(BH 4 ) 2, starting from the experimental crystal structures with 30 formula units per unit cell. From total energy calculations, incorporating vibrational contributions at finite temperature, we show that the hydrogen desorption reaction α-Mg(BH 4 ) 2 → MgB 2 + 4H 2 has a reaction enthalpy of 38 kJ/mol H 2 at room temperature. This makes Mg(BH 4 ) 2 an interesting candidate as a hydrogen storage material.
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Research context
OpenAlex topics: Hydrogen Storage and Materials · Superconductivity in MgB2 and Alloys · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Electronic Structure of Materials, Institute for Molecules and Materials, Faculty of Science, Radboud University, P.O. Box 9010, NL-6500 GL Nijmegen, The Netherlands, Institut für Nanotechnologie, Forschungszentrum Karlsruhe, P.O. Box 3640, D-76021 Karlsruhe, Germany, and Computational Material Science, Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, NL-7500 AE Enschede, The Netherlands
References (30)
Show source-provided references
1. Schlapbach L. · Nature · 2001 · 414 · 35310.1038/35104634 ↗
2. Chłopek K. · J. Mater. Chem. · 2007 · 17 · 349610.1039/b702723k ↗
3. Matsunaga T. · J. Alloys Compd. · 2007 · 459
4. Černý R. · Angew. Chem., Int. Ed. · 2007 · 46 · 576510.1002/anie.200700773 ↗
5. Her J. · Acta Crystallogr. · 2007 · 63 · 56110.1107/S0108768107022665 ↗
6. Vajeeston P. · Appl. Phys. Lett. · 2006 · 89 · 07190610.1063/1.2217159 ↗
7. Nakamori Y. · Phys. Rev. B · 2006 · 74 · 04512610.1103/PhysRevB.74.045126 ↗
8. Kresse G. · Phys. Rev. B · 1996 · 54 · 1116910.1103/PhysRevB.54.11169 ↗
9. Kresse G. · Comput. Mater. Sci. · 1996 · 6 · 1510.1016/0927-0256(96)00008-0 ↗
10. Kresse G. · Phys. Rev. B · 1993 · 47 · 55810.1103/PhysRevB.47.558 ↗
11. Kresse G. · Phys. Rev. B · 1999 · 59 · 175810.1103/PhysRevB.59.1758 ↗
12. Blöchl P. E. · Phys. Rev. B · 1994 · 50 · 1795310.1103/PhysRevB.50.17953 ↗
13. Perdew J. P. · Phys. Rev. B · 1992 · 46 · 667110.1103/PhysRevB.46.6671 ↗
14. Louie S. · Phys. Rev. B · 1982 · 26 · 173810.1103/PhysRevB.26.1738 ↗
15. Blöchl P. E. · Phys. Rev. B · 1994 · 49 · 1622310.1103/PhysRevB.49.16223 ↗
16. Kresse G. · Europhys. Lett. · 1995 · 32 · 72910.1209/0295-5075/32/9/005 ↗
17. van Setten M. J. · J. Am. Chem. Soc. · 2007 · 129 · 245810.1021/ja0631246 ↗
18. Hector L. G. · Phys. Rev. B · 2007 · 76 · 01412110.1103/PhysRevB.76.014121 ↗
19. Hemmes H. · J. Phys. C · 1986 · 19 · 357110.1088/0022-3719/19/19/013 ↗
20. Züttel A · Scr. Mater. · 2007 · 56 · 82310.1016/j.scriptamat.2007.01.010 ↗
21. Hartman M. R. · J. Solid State Chem. · 2007 · 180 · 129810.1016/j.jssc.2007.01.031 ↗
22. Renaudin G. · J. Alloys Compd. · 2004 · 375 · 9810.1016/j.jallcom.2003.11.018 ↗
23. van Setten M. J. · Phys. Rev. B · 2007 · 75 · 03520410.1103/PhysRevB.75.035204 ↗
24. Hoard J. L. · Inorg. Chem. · 1963 · 2 · 23510.1021/ic50006a001 ↗
25. King R. B. · J. Am. Chem. Soc. · 1970 · 92 · 645510.1021/ja00725a012 ↗
26. van Setten M. J. · Phys. Rev. B · 2005 · 72 · 07310710.1103/PhysRevB.72.073107 ↗
27. Nagamatsu J. · Nature · 2001 · 410 · 6310.1038/35065039 ↗
28. van Setten M. J. · J. Phys. Chem. C · 2007 · 111 · 959210.1021/jp070039r ↗
29. Bogdanovié B. · J. Alloys Compd. · 1999 · 282 · 8410.1016/S0925-8388(98)00829-9 ↗
30. Momma K. · Commission Crystallogr. Comput., IUCr Newsletter · 2006 · 7 · 106