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首页> 外文期刊>Chemistry: A European journal >Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake
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Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake

机译：钛取代硼烷作为储氢材料：稳定电子结构与最佳氢吸收的理想组合的计算探索

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摘要

Based on the Wade-Mingos n+1 rule for the closo-boranes (BnHn2-), a family of Ti-substituted closo-boranes has been designed computationally. Due to the isolobal relation of Ti to a BH2- group, these Ti-substituted boranes have n+1 pairs of skeletal electrons to fulfill the bonding requirement for such stable cages. The reported representatives, B4H4Ti2H2 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.
机译：基于针对closo-borane（BnHn2-）的Wade-Mingos n + 1规则，已通过计算设计了一系列Ti取代的closo-boranes。由于Ti与BH2-的等位关系，这些Ti取代的硼烷具有n + 1对骨架电子，可以满足此类稳定笼的键合要求。报告的代表，特别是B4H4Ti2H2，不仅具有稳定的电子结构，而且具有出色的吸附氢的能力。最佳的结合能和氢的高重量密度表明了其在实际应用中储存氢的潜力。同时实现电子稳定性和最佳氢吸收可以提供一种克服设计过渡金属修饰的储氢材料时的聚集问题的方法。该研究邀请了新型硼烷的实验实现，并为寻找储氢材料提供了新思路。

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