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DFT Investigation on Characteristics and Properties of Lithium Borohydride Clusters

Abstract

The density functional theory B3LYP method are employed to characterize the properties of the LiBH₄ clusters at the 6-311++G(d, p) basis set. The polymers from dimer to hexamer are generated through the head-totail coupling. The trimer may be the optimal unit for LiBH₄ clusters to combine into the natural complex. The slight variation upon electron attachment implies the strong capability of the LiBH₄ trimer (3er). The spin-spin coupling constants between Li and B can be taken as a criterion to judge the degree of polymerization and whether the additional hydride is attached or not. The theoretical hydrogen content of hydridic 3er, 3er∙H-, is 19.60 wt%, even higher than that of the pure LiBH₄ cluster by 1 wt %. The LiBH₄ cluster may be a good candidate to be applied in the field of hydrogen storage.

Cheng Yang, Fang Li and Shihai Yan

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