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

School of Chemical Engineering and Technology

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

10 Scopus citations

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 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.

Original language	English
Pages (from-to)	11226-11233
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	21
Issue number	21
DOIs	https://doi.org/10.1039/c9cp01467e
State	Published - 2019

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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",

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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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VL - 21

SP - 11226

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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