Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Comparison of Bonding Characteristics of Hydrogen in Ti2Pd and Pd2Ti Alloys

  • Received : 2011.02.28
  • Accepted : 2011.04.15
  • Published : 2011.06.20
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Abstract

The electronic structure and bonding in $Ti_2Pd$ and $Pd_2Ti$ alloys with and without hydrogen as an interstitial atom were studied by performing extended Huckel tight-binding band calculations. The hydrogen absorption near an octahedral site is found to be a favorable process in $Ti_2Pd$ rather than in $Pd_2Ti$. In metal hydrides, the metal-hydrogen bonding contribution is crucial to the stability of the system. The stronger interaction of hydrogen with Ti atoms in $Ti_2PdH_2$ than with Pd atoms in $Pd_2TiH_2$ is analyzed by perturbation theory.

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