Density functional theory study of neutral and singly-charged (NaBH4)(n) (n=1-6) nanoclusters

作者：Yang, Yongpeng; Wu, Xiangming; Liu, Chuan; Huang, Shiping^*

来源：Chemical Physics, 2014, 443: 45-52.

DOI：10.1016/j.chemphys.2014.08.008

• Hydrogen storage material
• NaBH4 nanoclusters
• Density functional theory
• Electronic property

We report the global minimum structures of (NaBH4)(n) (n = 1-6) clusters by combining the particle swarm optimization algorithm with density functional theory. A newly formed hydrogen molecule is observed in each cationic structure, and the H-2 interacts with adjacent boron atom by Kubas interaction. The results of localized orbital locator and natural bond orbital analysis reveal that the hydrogen molecule interacts with attached boron atom by the sigma-bond and sigma*-antibond of H-2 in [NaBH4](n)(+) (n = 1, 2, 3 and 5), and the sigma*-antibond dominates this interaction in [NaBH4](4)(+) and [NaBH4](6)(+). The desorption energy of the hydrogen molecule is relatively small for [NaBH4](+) (1.05 eV), [NaBH4](2)(+) (0.99 eV) and [NaBH4](3)(+) (0.97 eV). It is also found that the negative desorption energy of the [NaBH4](4)(+) (-0.26 eV), [NaBH4](5)(+) (-0.26 eV) and [NaBH4](6)(+) (-0.54 eV) shows that the hydrogen molecule can be released easily.

• 出版日期2014-10-31
• 单位北京化工大学