First-principles studies in Mg-based hydrogen storage Materials: A review

Xie, Xiubo; Hou, Chuanxin; Chen, Chunguang; Sun, Xueqin; Pang, Yu; Zhang, Yuping; Yu, Ronghai; Wang, Bing; Du, Wei

doi:10.1016/j.energy.2020.118959

Cited by 76 publications

(14 citation statements)

References 117 publications

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“…They reported the formation of Al 4 M 2 (H 2 ) 2n and Be 3 M 2 (H 2 ) 2n complexes by Al 4 M 2 and Be 3 M 2 clusters on adsorption of multiple hydrogen molecules [7]. Among the light elements, Mg based materials have been studied extensively in the recent years to design H 2 storage medium because of the advantageous properties such as cost effectiveness, abundance and non-toxicity etc [12,13,14,15,16,17,18,19,20,21,22,23,24].In a recent review, Xie et al have discussed the first principles studies of particle size and dehydrogenation of M gH 2 and hydrogen adsorption properties of Mg surfaces, where it has been observed that Mg-H bond gets weakened with decreasing particle size [12]. Yartys et al have given a comprehensive report on the latest activities and historic overviews of Mg based hydrogen storage materials conferring the seriousness of improving their kinetics and thermodynamic properties [15].…”

Section: Introductionmentioning

confidence: 99%

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Boruah¹,

Kalita²

2022

Preprint

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Dispersion corrected density functional theory (ωB97X-D DFT) method is used to study the molecular hydrogen adsorption in N i n M g m (1 ≥ n ≥ 3, 1 ≥ m ≥ 9) clusters. All these clusters can effectively adsorb multiple H 2 in the preferred binding energy (BE) range between physisorption and chemisorption, i.e., 0.1eV ≥ BE ≥ 0.8eV. H 2 adsorption on N i k M g k (Ni:Mg=1:1), N i k M g 2k (Ni:Mg=1:2) and N i k M g 3k (Ni:Mg=1:3) (k=1-3) clusters shows fascinating behaviours in terms of Ni:Mg alloying ratio and cluster size. In each Ni:Mg ratio, the number of adsorbed H 2 in the heavier clusters (k=2, 3) becomes integral multiples of that in the lightest configuration (k=1). As a consequence, the gravimetric density of molecular hydrogen remains fixed at each Ni:Mg ratio irrespective of the cluster size. The corresponding values are 17.94 wt% (1:1), 14.46 wt% (1:2) and 13.28 wt% (1:3), which are significantly higher than the ultimate target of 6.5 wt% set by DOE, US. Molecular dynamics simulations further reveal that room temperature desorption of almost all H 2 molecules are possible for all the clusters.

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Section: Introductionmentioning

confidence: 99%

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Boruah¹,

Kalita²

2022

Preprint

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“…For H 2 storage material synthesized by mechanical alloying, its particles have a nanometre diameter and, due to its higher specific surface area and larger number of defects, provide hydrogenation nucleation sites and shorter H 2 diffusion distances. Therefore, a fine powder has better H 2 reaction kinetics than big particles [11]. The effect of particle size on the absorption kinetics of Mg-based H 2 storage alloys was shown in [12].…”

Section: Introductionmentioning

confidence: 99%

Intermetallic Compounds Synthesized by Mechanical Alloying for Solid-State Hydrogen Storage: A Review

2021

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Hydrogen energy is a very attractive option in dealing with the existing energy crisis. For the development of a hydrogen energy economy, hydrogen storage technology must be improved to over the storage limitations. Compared with traditional hydrogen storage technology, the prospect of hydrogen storage materials is broader. Among all types of hydrogen storage materials, solid hydrogen storage materials are most promising and have the most safety security. Solid hydrogen storage materials include high surface area physical adsorption materials and interstitial and non-interstitial hydrides. Among them, interstitial hydrides, also called intermetallic hydrides, are hydrides formed by transition metals or their alloys. The main alloy types are A2B, AB, AB2, AB3, A2B7, AB5, and BCC. A is a hydride that easily forms metal (such as Ti, V, Zr, and Y), while B is a non-hydride forming metal (such as Cr, Mn, and Fe). The development of intermetallic compounds as hydrogen storage materials is very attractive because their volumetric capacity is much higher (80–160 kgH2m−3) than the gaseous storage method and the liquid storage method in a cryogenic tank (40 and 71 kgH2m−3). Additionally, for hydrogen absorption and desorption reactions, the environmental requirements are lower than that of physical adsorption materials (ultra-low temperature) and the simplicity of the procedure is higher than that of non-interstitial hydrogen storage materials (multiple steps and a complex catalyst). In addition, there are abundant raw materials and diverse ingredients. For the synthesis and optimization of intermetallic compounds, in addition to traditional melting methods, mechanical alloying is a very important synthesis method, which has a unique synthesis mechanism and advantages. This review focuses on the application of mechanical alloying methods in the field of solid hydrogen storage materials.

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“…MgH 2 is deemed one of the favourable storage materials for hydrogen that has unwavering quality in practically storing hydrogen. This is attributed to its elevated gravimetric density (7.6 wt%), good volumetric capacity, excellent reversibility, earth abundance, and inferior expense 3‐5 . Nevertheless, with slow dehydrogenation kinetics, MgH 2 that releases hydrogen over 400°C has been a big concern as a convincing storage material for hydrogen in solid‐state 6,7 .…”

Section: Introductionmentioning

confidence: 99%

“…This is attributed to its elevated gravimetric density (7.6 wt%), good volumetric capacity, excellent reversibility, earth abundance, and inferior expense. [3][4][5] Nevertheless, with slow dehydrogenation kinetics, MgH 2 that releases hydrogen over 400 C has been a big concern as a convincing storage material for hydrogen in solid-state. 6,7 Owing to the issue, many techniques have been introduced to ameliorate the potency of this hydride, such as the use of ball milling, [8][9][10][11][12] catalyst incorporation, [13][14][15][16][17][18][19][20][21] tuning of the thermodynamics, and kinetics using plasma milling 22,23 and in utilizing the principle of reactive composite hydride (RHC).…”

Section: Introductionmentioning

confidence: 99%

Enhanced the hydrogen storage properties and reaction mechanisms of 4MgH ₂ + LiAlH ₄ composite system by addition with TiO ₂

Mustafa

Yahya

Sulaiman

et al. 2021

Intl J of Energy Research

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Summary A ball milling technique was used to prepare a 4MgH2‐LiAlH4 doped TiO2 sample. The hydrogen storage behaviour of the system 4MgH2‐LiAlH4‐TiO2 and the role played by TiO2 have been systematically investigated. The result shows the decrement of the initial decomposition temperature from the 4MgH2‐LiAlH4‐TiO2 composite when contrasted with the 4MgH2‐LiAlH4 system. The initial dehydrogenation temperature of 4MgH2‐LiAlH4‐10 wt% TiO2 destabilized system decreased from 100°C and 270°C of undoped composite to 70°C and 200°C, respectively, for the desorption process in the first two stages. It was also found that the re/dehydrogenation kinetics performances of the 4MgH2‐LiAlH4‐10 wt% TiO2 destabilized system was improved when contrasted with the non‐catalyzed sample. On the other hand, the activation energy for the MgH2‐relevant decomposition is reduced from 133.3 kJ/mol (4MgH2‐LiAlH4 sample) to 102.5 kJ/mol (4MgH2‐LiAlH4‐TiO2 sample). In addition, this synergistic effect of TiO2 on the improvement of the absorption/desorption performances was related to the formation of Al3Ti and TiH2 phases in the doped sample upon desorption, which reinforces the interaction of MgH2 with LiAlH4. This further changes the thermodynamics of the reactions by modifying the absorption/desorption pathway. In conclusion, the TiO2 catalyst showed a good catalytic impact in ameliorating the hydrogen sorption behaviour of the 4MgH2‐LiAlH4 sample.

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First-principles studies in Mg-based hydrogen storage Materials: A review

Cited by 76 publications

References 117 publications

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Intermetallic Compounds Synthesized by Mechanical Alloying for Solid-State Hydrogen Storage: A Review

Enhanced the hydrogen storage properties and reaction mechanisms of 4MgH ₂ + LiAlH ₄ composite system by addition with TiO ₂

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First-principles studies in Mg-based hydrogen storage Materials: A review

Cited by 76 publications

References 117 publications

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Intermetallic Compounds Synthesized by Mechanical Alloying for Solid-State Hydrogen Storage: A Review

Enhanced the hydrogen storage properties and reaction mechanisms of 4MgH 2 + LiAlH 4 composite system by addition with TiO 2

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Enhanced the hydrogen storage properties and reaction mechanisms of 4MgH ₂ + LiAlH ₄ composite system by addition with TiO ₂