Dehydrogenation of Alkali Metal Aluminum Hydrides MAlH4 (M = Li, Na, K, and Cs): Insight from First-Principles Calculations

Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state hydrogen storage materials. The present study determines the thermal stability, hydrogen dissociation energy, and electronic structures of alkali metal aluminum hydrides, MAlH4 (M = Li, Na, K, and Cs), usi...

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Published inBatteries (Basel) Vol. 9; no. 3; p. 179
Main Authors Zhou, Rui, Mo, Xiaohua, Huang, Yong, Hu, Chunyan, Zuo, Xiaoli, Ma, Yu, Wei, Qi, Jiang, Weiqing
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.03.2023
Subjects
alkali metal aluminum hydrides
Aluminum
Aluminum hydrides
cation electronegativity
Cations
Cesium
Decomposition
Dehydrogenation
dehydrogenation performance
Density functional theory
Electronegativity
electronic structure
Energy
Energy of dissociation
First principles
first-principles calculations
Free energy
Heat of formation
Hydrogen
Hydrogen storage
Hydrogen storage materials
Investigations
Ionic interactions
Lithium aluminum hydrides
Mathematical analysis
Metal hydrides
Optimization
Sodium
Thermal stability
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Abstract Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state hydrogen storage materials. The present study determines the thermal stability, hydrogen dissociation energy, and electronic structures of alkali metal aluminum hydrides, MAlH4 (M = Li, Na, K, and Cs), using first-principles density functional theory calculations in an attempt to gain insight into the dehydrogenation mechanism of these hydrides. The results show that the hydrogen dissociation energy (Ed-H2) of MAlH4 (M = Li, Na, K, and Cs) correlates with the Pauling electronegativity of cation M (χP); that is, the Ed-H2 (average value) decreases, i.e., 1.211 eV (LiAlH4) < 1.281 eV (NaAlH4) < 1.291 eV (KAlH4) < 1.361 eV (CsAlH4), with the increasing χP value, i.e., 0.98 (Li) > 0.93 (Na) > 0.82 (K) > 0.79 (Cs). The main reason for this finding is that alkali alanate MAlH4 at higher cation electronegativity is thermally less stable and held by weaker Al-H covalent and H-H ionic interactions. Our work contributes to the design of alkali metal aluminum hydrides with a favorable dehydrogenation, which is useful for on-board hydrogen storage.
AbstractList Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state hydrogen storage materials. The present study determines the thermal stability, hydrogen dissociation energy, and electronic structures of alkali metal aluminum hydrides, MAlH4 (M = Li, Na, K, and Cs), using first-principles density functional theory calculations in an attempt to gain insight into the dehydrogenation mechanism of these hydrides. The results show that the hydrogen dissociation energy (Ed-H2) of MAlH4 (M = Li, Na, K, and Cs) correlates with the Pauling electronegativity of cation M (χP); that is, the Ed-H2 (average value) decreases, i.e., 1.211 eV (LiAlH4) < 1.281 eV (NaAlH4) < 1.291 eV (KAlH4) < 1.361 eV (CsAlH4), with the increasing χP value, i.e., 0.98 (Li) > 0.93 (Na) > 0.82 (K) > 0.79 (Cs). The main reason for this finding is that alkali alanate MAlH4 at higher cation electronegativity is thermally less stable and held by weaker Al-H covalent and H-H ionic interactions. Our work contributes to the design of alkali metal aluminum hydrides with a favorable dehydrogenation, which is useful for on-board hydrogen storage.
Author Zhou, Rui
Ma, Yu
Wei, Qi
Huang, Yong
Mo, Xiaohua
Zuo, Xiaoli
Jiang, Weiqing
Hu, Chunyan
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Snippet Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state hydrogen storage materials. The present study determines the...
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SubjectTerms alkali metal aluminum hydrides
Aluminum
Aluminum hydrides
cation electronegativity
Cations
Cesium
Decomposition
Dehydrogenation
dehydrogenation performance
Density functional theory
Electronegativity
electronic structure
Energy
Energy of dissociation
First principles
first-principles calculations
Free energy
Heat of formation
Hydrogen
Hydrogen storage
Hydrogen storage materials
Investigations
Ionic interactions
Lithium aluminum hydrides
Mathematical analysis
Metal hydrides
Optimization
Sodium
Thermal stability
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Title Dehydrogenation of Alkali Metal Aluminum Hydrides MAlH4 (M = Li, Na, K, and Cs): Insight from First-Principles Calculations
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