碱金属钠原子修饰硅原子团簇的结构及储氢性能研究

发布时间：2018-04-20 23:40

本文选题：笼形Si原子团簇 + 密度泛函理论(DFT)　；参考：《原子与分子物理学报》2017年01期

【摘要】：提出碱金属钠原子修饰笼形Si_6团簇的结构模型,采用密度泛函理论(DFT)研究钠原子修饰笼形Si_6团簇的结构及储氢性能.研究结果表明,氢分子与笼形Si_6团簇表面相互作用很弱,氢分子在其表面容易脱附.采用钠原子修饰笼形Si_6团簇后可有效避免氢分子的脱附,并且钠原子在笼形Si_6团簇的表面不发生团聚,有利于氢分子在其表面吸附和循环利用.研究发现在两个钠原子修饰笼形Si_6团簇的结构中,每个钠原子可以有效吸附六个氢分子.计算得到Na2Si_6团簇结构储氢的质量分数高达10.08 wt%,且氢分子的平均吸附能约为0.837 kcal/mol.可见,实现钠原子修饰笼形Si_6团簇结构在常温常压条件下储氢是有可能的.
[Abstract]:The structure model of cage-shaped Si_6 clusters modified by alkali metal sodium atom was proposed. The structure and hydrogen storage properties of cage-shaped Si_6 clusters modified by sodium atoms were studied by density functional theory (DFT). The results show that the interaction between hydrogen molecules and the surface of cage Si_6 clusters is very weak, and hydrogen molecules are easily desorbed on the surface. The desorption of hydrogen molecules can be effectively avoided by modifying caged Si_6 clusters with sodium atoms, and sodium atoms do not reunite on the surface of caged Si_6 clusters, which is beneficial to the adsorption and recycling of hydrogen molecules on the surface. It is found that each sodium atom can effectively adsorb six hydrogen molecules in the structure of two sodium modified cage Si_6 clusters. The mass fraction of hydrogen storage in Na2Si_6 cluster structure is up to 10.08 wt.The average adsorption energy of hydrogen molecule is about 0.837 kcal / mol. Therefore, it is possible to realize hydrogen storage in Si_6 clusters modified by sodium atom at room temperature and atmospheric pressure.
【作者单位】：井冈山大学数理学院;
【基金】：国家自然科学基金(11264020,11364023) 江西省教育厅科技研究项目(GJJ14567) 井冈山大学博士科研启动基金(JZB11003) 江西省原子与分子物理重点学科(2011-2015) 江西省大学生创新创业训练项目(赣财教指[2014]57号)
【分类号】：TB34

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