Li原子修饰一维六角硼烯链团簇的结构及储氢性能研究

THE STRUCTURES AND HYDROGEN STORAGE PROPERTIES OF LiATOMS DECORATED ONE DIMENSIONAL HEXAGONAL BORENECHAIN CLUSTERS

采用密度泛函理论(DFT)方法研究Li原子修饰一维六角硼烯链团簇的结构及其储氢性能。结果表明,氢分子能在Li原子修饰一维六角硼烯链团簇表面吸附,每个Li原子周围可以有效吸附两个H2,几何结构和电子性质的稳定性及合适的吸氢条件表明Li原子修饰一维六角硼烯链团簇材料在常温常压条件下可以作为有效储氢媒介。

The structures and hydrogen storage properties of Li atoms decorated one dimensional hexagonalborene chain clustersare studied by using the density functional theory(DFT)method.The results show that the hydrogen molecules can be adsorbed on the Li atoms decorated one dimensional hexagonalborene chain clusters.Every Li atom can adsorb two hydrogen molecules availably.The stability of geometric and electronic structures and suitable hydrogen absorption properties show that the Li atoms decorated one dimensional hexagonal borene chain cluster has the potential to become effective hydrogen storage medium under normal temperature and pressure conditions.