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

被引：7

作者：

Yang, Yongpeng ^{[1
]}

Wu, Xiangming ^{[2
]}

Liu, Chuan ^{[1
]}

Huang, Shiping ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, State Key Lab Organinorgan Composites, Beijing 100029, Peoples R China

[2] Ping Xiang Sports Sch, Pingxiang 337000, Jiangxi, Peoples R China

来源：

CHEMICAL PHYSICS | 2014年 / 443卷

基金：

中国国家自然科学基金;

关键词：

Hydrogen storage material; NaBH4; nanoclusters; Density functional theory; Electronic property; SODIUM-BOROHYDRIDE; SIGMA-BOND; STORAGE; NABH4; DECOMPOSITION; COORDINATION; TRANSITION; SPECTRA; MODEL;

D O I：

10.1016/j.chemphys.2014.08.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：45 / 52

页数：8

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