Formation of an intermediate compound with a B12H12 cluster: experimental and theoretical studies on magnesium borohydride Mg(BH4)2

Nanotechnology. 2009 May 20;20(20):204013. doi: 10.1088/0957-4484/20/20/204013. Epub 2009 Apr 23.

Abstract

Experimental and theoretical studies on Mg(BH4)2 were carried out from the viewpoint of the formation of the intermediate compound MgB12H12 with B12H12 cluster. The full dehydriding and partial rehydriding reactions of Mg(BH4)2 occurred according to the following multistep reaction: Mg(BH4)2 -->1/6MgB12H12 + 5/6MgH2 + 13/6H2 <--> MgH2 + 2B + 3H2 <--> Mg + 2B + 4H2. The dehydriding reaction of Mg(BH4)2 starts at approximately 520 K, and 14.4 mass% of hydrogen is released upon heating to 800 K. Furthermore, 6.1 mass% of hydrogen can be rehydrided through the formation of MgB12H12. The mechanism for the formation of MgB12H12 under the present rehydriding condition is also discussed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Boron Compounds / chemistry*
  • Computer Simulation
  • Crystallization / methods*
  • Hydrogen / chemistry*
  • Macromolecular Substances / chemistry
  • Magnesium Compounds / chemistry*
  • Materials Testing
  • Models, Chemical*
  • Molecular Conformation
  • Nanostructures / chemistry*
  • Nanostructures / ultrastructure*
  • Nanotechnology / methods*
  • Particle Size
  • Surface Properties

Substances

  • Boron Compounds
  • Macromolecular Substances
  • Magnesium Compounds
  • magnesium boride
  • Hydrogen