GeLi62+团簇的结构及储氢性能研究

利用密度泛函B3LYP理论在6-311+G(d,p)基组水平上研究四价锗负离子经过6个一价锂正离子修饰后的结构和电子特征,并计算了H2分子在其表面的吸附行为,进而研究其储氢性能。结果表明,由6个Li离子修饰锗离子形成GeLi_6~(2+)团簇结构具有较高的动力学稳定性。GeLi_6~(2+)团簇表面最多能够有效吸附18个氢分子,其质量密度为24.10wt%。H2分子与GeLi_6~(2+)团簇的相互作用能量范围为2.14～4.004k Cal.mol-1。储氢性能研究表明GeLi_6~(2+)团簇在储氢领域有望具有良好的应用前景。

STUDY OF THE STRUCTURE AND HYDROGEN STORAGE PROPERTIES OF GELI62+ CLUSTER

The structures and electronic properties of the tetravalent germanium negative ion decorated by six lithium positive ions (i.e. GeLi₆²⁺) are optimized and calculated at the level of 6-311+G(d,p) basis set by using the density functional (DFT) B3LYP theory, and the adsorption behavior of H₂ molecules on its surface are calculated, so as to study its hydrogen storage properties. The results show that the GeLi₆²⁺ cluster structure which is formed by six Li ions decorated germanium tetravalent negative ion exhibits higher dynamic stability.TheGeLi₆²⁺cluster can bind 18 H₂ molecules at most, which can result in the gravimetric density of 24.10 wt%. The interactionenergies between H₂ molecules and GeLi₆²⁺ cluster are in the range of 2.145-4.004 kCal·mol^-1. The hydrogen storage properties of GeLi₆²⁺ cluster show that it is expected to have a good application prospect in the field of hydrogen storage.