Role of native defects and the effects of metal additives on the kinetics of magnesium borohydride

Zhuonan Huang; Yuqi Wang; Di Wang; Fusheng Yang; Zhen Wu; Le Wu; Zaoxiao Zhang

doi:10.1039/c9cp01467e

Role of native defects and the effects of metal additives on the kinetics of magnesium borohydride

Zhuonan Huang
, Yuqi Wang
, Di Wang
, Fusheng Yang
, Zhen Wu
, Le Wu
, Zaoxiao Zhang

化学工程与技术学院

Northwest University China
Baoji University of Arts and Sciences
Tsinghua University

科研成果: 期刊稿件 › 文章 › 同行评审

11 引用（Scopus）

摘要

Magnesium borohydride (Mg(BH₄)₂) has been considered as a potential material for hydrogen storage. In this paper, density functional theory studies have been carried out on native point defects and electrically active impurities (Ni and Ti) in Mg(BH₄)₂. A detailed analysis of the geometrical structures, energetics and migration of the defects reveals that hydrogen related defects are charged and their formation energies are Fermi-level dependent. We propose a specific mechanism for the decomposition of Mg(BH₄)₂: the self-diffusion of Mg_i²⁺ is the rate-limiting process for decomposing Mg(BH₄)₂. Moreover, Ni and Ti impurities can tailor the hydrogen desorption kinetics of Mg(BH₄)₂ by shifting the Fermi level, but the effects of impurities on shifting the Fermi levels are related to how the impurity is incorporated into Mg(BH₄)₂.

源语言	英语
页（从-至）	11226-11233
页数	8
期刊	Physical Chemistry Chemical Physics
卷	21
期	21
DOI	https://doi.org/10.1039/c9cp01467e
出版状态	已出版 - 2019

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10.1039/c9cp01467e

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title = "Role of native defects and the effects of metal additives on the kinetics of magnesium borohydride",

abstract = "Magnesium borohydride (Mg(BH4)2) has been considered as a potential material for hydrogen storage. In this paper, density functional theory studies have been carried out on native point defects and electrically active impurities (Ni and Ti) in Mg(BH4)2. A detailed analysis of the geometrical structures, energetics and migration of the defects reveals that hydrogen related defects are charged and their formation energies are Fermi-level dependent. We propose a specific mechanism for the decomposition of Mg(BH4)2: the self-diffusion of Mgi2+ is the rate-limiting process for decomposing Mg(BH4)2. Moreover, Ni and Ti impurities can tailor the hydrogen desorption kinetics of Mg(BH4)2 by shifting the Fermi level, but the effects of impurities on shifting the Fermi levels are related to how the impurity is incorporated into Mg(BH4)2.",

author = "Zhuonan Huang and Yuqi Wang and Di Wang and Fusheng Yang and Zhen Wu and Le Wu and Zaoxiao Zhang",

note = "Publisher Copyright: {\textcopyright} 2019 the Owner Societies.",

year = "2019",

doi = "10.1039/c9cp01467e",

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TY - JOUR

T1 - Role of native defects and the effects of metal additives on the kinetics of magnesium borohydride

AU - Huang, Zhuonan

AU - Wang, Yuqi

AU - Wang, Di

AU - Yang, Fusheng

AU - Wu, Zhen

AU - Wu, Le

AU - Zhang, Zaoxiao

PY - 2019

Y1 - 2019

N2 - Magnesium borohydride (Mg(BH4)2) has been considered as a potential material for hydrogen storage. In this paper, density functional theory studies have been carried out on native point defects and electrically active impurities (Ni and Ti) in Mg(BH4)2. A detailed analysis of the geometrical structures, energetics and migration of the defects reveals that hydrogen related defects are charged and their formation energies are Fermi-level dependent. We propose a specific mechanism for the decomposition of Mg(BH4)2: the self-diffusion of Mgi2+ is the rate-limiting process for decomposing Mg(BH4)2. Moreover, Ni and Ti impurities can tailor the hydrogen desorption kinetics of Mg(BH4)2 by shifting the Fermi level, but the effects of impurities on shifting the Fermi levels are related to how the impurity is incorporated into Mg(BH4)2.

AB - Magnesium borohydride (Mg(BH4)2) has been considered as a potential material for hydrogen storage. In this paper, density functional theory studies have been carried out on native point defects and electrically active impurities (Ni and Ti) in Mg(BH4)2. A detailed analysis of the geometrical structures, energetics and migration of the defects reveals that hydrogen related defects are charged and their formation energies are Fermi-level dependent. We propose a specific mechanism for the decomposition of Mg(BH4)2: the self-diffusion of Mgi2+ is the rate-limiting process for decomposing Mg(BH4)2. Moreover, Ni and Ti impurities can tailor the hydrogen desorption kinetics of Mg(BH4)2 by shifting the Fermi level, but the effects of impurities on shifting the Fermi levels are related to how the impurity is incorporated into Mg(BH4)2.

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U2 - 10.1039/c9cp01467e

DO - 10.1039/c9cp01467e

M3 - 文章

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AN - SCOPUS:85066630570

SN - 1463-9076

VL - 21

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EP - 11233

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 21

ER -

Role of native defects and the effects of metal additives on the kinetics of magnesium borohydride

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