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Indexed by:期刊论文

Date of Publication:2010-04-02

Journal:NANOTECHNOLOGY

Included Journals:SCIE、EI、PubMed、Scopus

Volume:21

Issue:13

Page Number:134006

ISSN No.:0957-4484

Abstract:We designed a series of one-dimensional TiBx ( x = 2-6) chains used for hydrogen storage. Among them, TiB5 possesses the lowest heat of formation and the highest binding energy, and is the most energetically favorable configuration. The binding energy per atom in TiB5 is even larger than that in a Ti dimer, which suggests the preference of Ti atoms to combine with B-5 clusters rather than clustering. Each Ti atom in the TiB5 chain can host four hydrogen molecules (corresponding to a hydrogen storage capacity of 7.3 wt%) with an average binding energy of 43.7 kJ mol(-1)/H-2. The significant charge transfer and strong Kubas sigma-H-2 interaction between H-2 and Ti atoms contribute to the ideal dihydrogen binding energies.