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http://dx.doi.org/10.5012/bkcs.2011.32.6.1879

Comparison of Bonding Characteristics of Hydrogen in Ti2Pd and Pd2Ti Alloys  

Kang, Dae-Bok (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.32, no.6, 2011 , pp. 1879-1883 More about this Journal
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.
Keywords
Hydrogen storage materials; Electronic structure; Extended Huckel calculations;
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