锂原子修饰碳原子链团簇的结构和储氢性能研究
The structures and hydrogen storage capacity of lithium decorated on the end of the carbon atomic chain clusters

利用密度泛函理论研究锂原子修饰线型碳原子链团簇Li2Cm(m=2―8)的结构及其储氢性能. 结果表明, Li原子可键合于碳链团簇的两端，Li原子本身不发生团聚，氢在Li2Cm (m=2―8)中能以分子形式吸附,每一个Li原子最多可吸附5个氢分子，氢分子的平均吸附能为0.460 ~ 2.276 kcal.mol-1. 其中Li原子修饰C2团簇的质量储氢分数最大，为34.72 wt%，表明了它在常温常压条件下作为储氢材料的可行性.
The structures and the hydrogen storage capacities of the linear carbon atomic chains clusters and the lithium decorated carbon atomic chains clusters are investigated by using the density functional theory. The results show that the lithium atoms can be decorated on the end of the carbon atomic chains clusters but do not suffer from clustering. Every Li atom can adsorb up to five intact hydrogen molecules for the Li-decorated on the end of the carbon atomic chains Li2Cm (m=2―8) clusters. And the hydrogen average adsorption energy is in the range of 0.460 ~ 2.276 kcal.mol-1 for the Li2Cn.mH2(n=2-8; m=1-5) clusters. The calculated gravimetric density of hydrogen of Li-decorated on the end of the C2 chain cluster is 34.72 wt%, which shows that the Li-decorated on the end of the carbon atomic chains is an optimal choice for hydrogen recycling at the normal temperature and pressure ambient conditions.