Electronic structure and decomposition pathways of monoammoniate of lithium borohydride Li(NH3)BH4: A first-principles investigation

被引：2

作者：

Zhong, B. ^{[1
]}

Huang, X. X. ^{[1
]}

Wen, G. ^{[1
]}

Zhang, X. D. ^{[1
]}

Bai, H. W. ^{[1
]}

Zhang, T. ^{[1
]}

Yu, H. M. ^{[1
]}

机构：

[1] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 33-34期

基金：

美国国家科学基金会;

关键词：

Borohydride; First-principles calculation; Electronic structure; Hydrogen storage; HYDROGEN STORAGE; AMMONIA; HYDRIDES;

D O I：

10.1016/j.ssc.2010.06.002

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The monoammoniate of lithium borohydride (Li(NH3)BH4) is a potential candidate for hydrogen storage owing to its high hydrogen capacity (18 wt%). In this work, electronic structure, bonding characters, and decomposition pathways of Li(NH3)BH4 are investigated from first-principles calculations. We find that NH3 molecules are covalently attached to Li atoms through N atoms and the ionization of Li atoms plays an essential role in stabilizing the compound. A general correlation between the stability of X(NH3)BH4 (X = H, Li, Na, K) and the electronegativities of X atoms is established. The thermal stability of X(NH3)BH4 could be modulated by manipulating the cation electronegativities. Free energy computations indicate that Li(NH3)BH4 -> LiBH4 + NH3 is the most likely thermal decomposition route. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：1552 / 1555

页数：4

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