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The electronic structure and bonding in and 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 rather than in . 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 than with Pd atoms in is analyzed by perturbation theory.

Comparison of Bonding Characteristics of Hydrogen in Ti2Pd and Pd2Ti Alloys

Comparison of Bonding Characteristics of Hydrogen in Ti₂Pd and Pd₂Ti Alloys