平面星形Li_6Si_6团簇的结构及其储氢性能研究

The structures and hydrogen storage properties of planar Li_6Si_6 star-like clusters

采用密度泛函理论(DFT)方法研究平面星形Li_6Si_6团簇的结构及其储氢性能.结果表明,氢分子能在平面星形Li_6Si_6团簇表面发生吸附,每个Li原子周围均可有效吸附三个氢分子,结构的稳定性及合适的吸氢条件表明平面星形Li_6Si_6团簇在常温常压条件下可以作为储氢媒介.

The structures and hydrogen storage properties of planar Li6 Si6 star - like clusters were studied by using the density functional theory （DFT） method. The results show that the hydrogen molecules can be adsorbed on the planar star - like cluster of the alkali metal Li decorated Si6 clusters. And every Li atom can adsorb three hydrogen molecules availably. It also shows that the planar Li6Si6 star - like cluster has the potential to become effective hydrogen storage medium under atmospheric pressure conditions.