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Ti‐Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake
Author(s) -
Zhang ChengGen,
Zhang Renwu,
Wang ZhiXiang,
Zhou Zhen,
Zhang Shengbai B.,
Chen Zhongfang
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200900172
Subject(s) - boranes , hydrogen storage , hydrogen , electronic structure , materials science , gravimetric analysis , density functional theory , computational chemistry , combinatorial chemistry , chemistry , organic chemistry , boron
Hydrogen storage : A family of Ti‐substituted boranes (see figure) having optimum electronic structures and the ability to absorb hydrogen has been designed computationally. Substantial binding energies and gravimetric densities of hydrogen storage show their potential as hydrogen storage materials. The computational study invites experimental synthesis of the novel borane family and offers a guide to searching for new hydrogen storage materials.Based on the Wade–Mingos n +1 rule for the closo ‐boranes (B n H n 2− ), a family of Ti‐substituted closo ‐boranes has been designed computationally. Due to the isolobal relation of Ti to a BH 2− group, these Ti‐substituted boranes have n +1 pairs of skeletal electrons to fulfill the bonding requirement for such stable cages. The reported representatives, B 4 H 4 Ti 2 H 2 in particular, not only have stable electronic structures but also superior capability to adsorb hydrogen. The optimal binding energies and high gravimetric densities of hydrogen storage indicate their potential to store hydrogen for practical applications. Simultaneously achieving electronic stability and optimal hydrogen uptake may provide a way of overcoming the issue of aggregation in designing transition‐metal‐decorated hydrogen storage materials. This study invites experimental realization of novel boranes and provides new ideas for searching for hydrogen storage materials.