Cohesion of Mg$_2$FeH$_6$ and Related Complex Hydrides

ORAL

Abstract

The stability and bonding of complex K$_2$PtCl$_6$ structure hydrides is analyzed using results of density functional calculations. The cohesion is dominated by ionic contributions. The 18-electron rule generally followed in these compounds results from their ionic character combined with crystal field effects. Density functional results for the formation energies are presented and implications for hydrogen storage are discussed.

–

Authors

  • David Singh

    • Oak Ridge National Laboratory

  • Samed Halilov

    • University of Pennsylvania

  • R. Gupta

    • CEA, Saclay

  • M. Gupta

    • Universite Paris-Sud