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论文类型： 期刊论文

发表时间： 2010-04-02

发表刊物： NANOTECHNOLOGY

收录刊物： SCIE、EI、PubMed、Scopus

卷号： 21

期号： 13

页面范围： 134006

ISSN号： 0957-4484

摘要： 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.