Electronic structure and hydriding property of titanium compounds with CsCl-type structure

The electronic structures of titanium compounds, TiFe, TiCo and TiNi with C sCl-type structure are investigated by the DV-X alpha molecular orbital met hod. From the results of the calculation, it is found that hydrogen interac ts more strongly with constituent elements, X (=Fe, Co, Ni), rather than Ti atoms. The bond strength between Ti and X atoms changes in the sequence, F e>Co>Ni. This is the same order as the capacity of the hydrogen absorption in these TiX compounds. The characteristics of the hydrogen absorption in t hese compounds are discussed in view of the nature of the chemical bond bet ween atoms. (C) 1999 Elsevier Science S.A. All rights reserved.