Ti-substituted boranes as hydrogen storage materials: a computational quest for the ideal combination of stable electronic structure and optimal hydrogen uptake.
Ti-substituted boranes as hydrogen storage materials: a computational quest for the ideal combination of stable electronic structure and optimal hydrogen uptake.
复制标题
DOI：
10.1002/chem.200900172
复制
发表时间：
2009-06
期刊：
影响因子：
--
通讯作者：
Chenggen Zhang;Renwu Zhang;Zhi‐Xiang Wang;Zhen Zhou;Shengbai Zhang;Zhongfang Chen
中科院分区：
文献类型：
--
作者：
Chenggen Zhang;Renwu Zhang;Zhi‐Xiang Wang;Zhen Zhou;Shengbai Zhang;Zhongfang Chen
根据密闭硼烷(B(N)H(N)(2-))的Wade-Mingos n+1规则，计算设计了一族钛取代的密闭硼烷。由于钛与BH(2-)基团的等规关系，这些钛取代的硼烷具有n+1对骨架电子，以满足这种稳定笼子的成键要求。已报道的代表化合物B(4)H(4)Ti(2)H(2)不仅具有稳定的电子结构，而且具有优异的吸氢能力。氢气的最佳结合能和高的重量密度表明它们有可能存储用于实际应用的氢气。同时实现电子稳定性和最佳吸氢性能可能为设计过渡金属修饰的储氢材料提供了一种克服聚集问题的方法。本研究为新型硼烷的实验实现提供了新的思路，为寻找储氢材料提供了新的思路。
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.