Abstract
The electronic structures of TiFe hydrogen storage compound containing a variety of alloying elements, M, are investigated by the DV-Xα cluster method in order to understand alloying effects on the hydrogen absorption and desorption characteristics of this compound. It is found that hydrogen atoms make a strong chemical bond with Fe atoms rather than Ti atoms in pure TiFe, despite the larger affinity of Ti atoms for hydrogen than Fe atoms in the binary metal–hydrogen system. It is also shown that the nature of the chemical bond between the constituent atoms determines the stability of TiFe hydrides. For example, the ratio of the Fe( M)–Ti bond order to the Ti–Ti bond order correlates well with the experimental data of the equilibrium plateau pressure of hydrogen.
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