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

B. Zhong; X. X. Huang; G. Wen; X. D. Zhang; H. W. Bai; T. Zhang; H. M. Yu

doi:10.1016/j.ssc.2010.06.002

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

B. Zhong
, X. X. Huang
, G. Wen^*
, X. D. Zhang
, H. W. Bai
, T. Zhang
, H. M. Yu

^*Corresponding author for this work

Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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(NH ₃)BH₄→LiBH₄+NH₃ is the most likely thermal decomposition route.

Original language	English
Pages (from-to)	1552-1555
Number of pages	4
Journal	Solid State Communications
Volume	150
Issue number	33-34
DOIs	https://doi.org/10.1016/j.ssc.2010.06.002
State	Published - Sep 2010
Externally published	Yes

Keywords

A. Borohydride
B. First-principles calculation
C. Electronic structure
D. Hydrogen storage

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10.1016/j.ssc.2010.06.002

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@article{c38723214e214b7a876a5a225f7a5ac7,

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

abstract = "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(NH 3)BH4→LiBH4+NH3 is the most likely thermal decomposition route.",

keywords = "A. Borohydride, B. First-principles calculation, C. Electronic structure, D. Hydrogen storage",

author = "B. Zhong and Huang, \{X. X.\} and G. Wen and Zhang, \{X. D.\} and Bai, \{H. W.\} and T. Zhang and Yu, \{H. M.\}",

year = "2010",

month = sep,

doi = "10.1016/j.ssc.2010.06.002",

language = "英语",

volume = "150",

pages = "1552--1555",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

number = "33-34",

}

TY - JOUR

T1 - Electronic structure and decomposition pathways of monoammoniate of lithium borohydride (Li(NH3)BH4)

T2 - A first-principles investigation

AU - Zhong, B.

AU - Huang, X. X.

AU - Wen, G.

AU - Zhang, X. D.

AU - Bai, H. W.

AU - Zhang, T.

AU - Yu, H. M.

PY - 2010/9

Y1 - 2010/9

N2 - 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(NH 3)BH4→LiBH4+NH3 is the most likely thermal decomposition route.

AB - 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(NH 3)BH4→LiBH4+NH3 is the most likely thermal decomposition route.

KW - A. Borohydride

KW - B. First-principles calculation

KW - C. Electronic structure

KW - D. Hydrogen storage

UR - https://www.scopus.com/pages/publications/77955420020

U2 - 10.1016/j.ssc.2010.06.002

DO - 10.1016/j.ssc.2010.06.002

M3 - 文章

AN - SCOPUS:77955420020

SN - 0038-1098

VL - 150

SP - 1552

EP - 1555

JO - Solid State Communications

JF - Solid State Communications

IS - 33-34

ER -

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

Abstract

Keywords

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