First principle study of hydrogen storage in doubly substituted Mg based hydrides

Bhihi, M.; Khatabi, M. El; Lakhal, M.; Naji, S.; Labrim, H.; Benyoussef, A.; Kenz, A. El; Loulidi, M.

doi:10.1016/j.ijhydene.2015.04.061

Cited by 27 publications

(5 citation statements)

References 32 publications

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“…Before studying the properties of thin film MgH 2 , the results of the formation enthalpy and desorption temperature of the free strain MgH 2 unit cell are presented. From the relaxation calculations, the lattice parameters for the bulk structure are a = b = 4.520 Å and c = 3.010 Å, which are close to the reported theoretical values [13][14][15][16]49] and the experimental ones [48]. The heat of formation for this material was calculated from Equation (2):…”

Section: Size-dependent Thermodynamic Propertiessupporting

confidence: 79%

“…By reducing the size, a significant enhancement in the heat of formation is observed from −0.74 eV/H 2 for the bulk to −0.515 eV/H 2 for the thin film of 1-nm thickness. This improvement is accompanied by a significant reduction of desorption temperature from 542 K to 380 K. The last value is in the optimum range 289-393 K for the practical use of fuel cell vehicles [15].…”

Section: Size-dependent Thermodynamic Propertiesmentioning

confidence: 93%

“…However, its utilization has been prevented due to its high dissociation temperature, which is much higher than the requirement of the US Department of Energy, and the slow reaction kinetics of this hydride [10][11][12]. Therefore, different attempts were made in order to improve its abs/desorption properties [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27]. Theoretically, using first principles calculations, it was found that there is a reduction in stability and temperature of decomposition when Mg is combined with several additives [13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, different attempts were made in order to improve its abs/desorption properties [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27]. Theoretically, using first principles calculations, it was found that there is a reduction in stability and temperature of decomposition when Mg is combined with several additives [13][14][15][16]. By using Kinetic Monte Carlo simulations, it has been shown that MgH 2 exhibits slow hydrogenation and dehydrogenation kinetics [14].…”

Section: Introductionmentioning

confidence: 99%

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Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH2 Thin Films

et al. 2021

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Magnesium is an attractive hydrogen storage candidate due to its high gravimetric and volumetric storage capacities (7.6 wt.% and 110 gH2/l, respectively). Unfortunately, its use as a storage material for hydrogen is hampered by the high stability of its hydride, its high dissociation temperature of 573–673 K and its slow reaction kinetics. In order to overcome those drawbacks, an important advancement toward controlling the enthalpy and desorption temperatures of nano-structured MgH2 thin films via stress/strain and size effects is presented in this paper, as the effect of the nano-structuring of the bulk added to a biaxial strain on the hydrogen storage properties has not been previously investigated. Our results show that the formation heat and decomposition temperature correlate with the thin film’s thickness and strain/stress effects. The instability created by decreasing the thickness of MgH2 thin films combined with the stress/strain effects induce a significant enhancement in the hydrogen storage properties of MgH2.

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Section: Size-dependent Thermodynamic Propertiessupporting

confidence: 79%

Section: Size-dependent Thermodynamic Propertiesmentioning

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH2 Thin Films

et al. 2021

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“…A promising solution could be the use of solid state hydrogen storage. Among the materials which are good candidates for this purpose are the complex light metal hydrides [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15], where the hydrogen atoms are held by strong covalent bonds. Particularly attractive is LiBH 4 , which has a high volumetric hydrogen density (18.5 wt%) [16].…”

Section: Introductionmentioning

confidence: 99%

A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent

Paduani

Rappe

2017

International Journal of Hydrogen Energy

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Here we study in van der Waals-corrected DFT calculations the dehydrogenation mechanism of the light metal hydrides LiBH 4 and LiAlH 4 by focusing on the effect of the addition of the carbon fullerene C 60 as catalyzing agent. The results show a rather significant gain in the energy cost for H desorption in the presence of the catalyst, which is substantially even more pronounced when considering boron-doping the fullerene. In the source of this effect is the disturb introduced in the distribution of bonding charge upon the hybridization of states in the interplay cluster-fullerene with a consequent weakening of the hydrogen bonds, leading therein to an enhanced kinetics for the hydrogen release.

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Theoretical study of hydrogen storage in metal hydrides

Oliveira

Pavão

2018

J Mol Model

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Adsorption, absorption and desorption energies and other properties of hydrogen storage in palladium and in the metal hydrides AlH, MgH, Mg(BH), Mg(BH)(NH) and LiNH were analyzed. The DFT calculations on cluster models show that, at a low concentration, the hydrogen atom remains adsorbed in a stable state near the palladium surface. By increasing the hydrogen concentration, the tetrahedral and the octahedral sites are sequentially occupied. In the α phase the tetrahedral site releases hydrogen more easily than at the octahedral sites, but the opposite occurs in the β phase. Among the hydrides, Mg(BH) shows the highest values for both absorption and desorption energies. The absorption energy of LiNH is higher than that of the palladium, but its desorption energy is too high, a recurrent problem of the materials that have been considered for hydrogen storage. The release of hydrogen, however, can be favored by using transition metals in the material structure, as demonstrated here by doping MgH with 3d and 4d-transition metals to reduce the hydrogen atomic charge and the desorption energy.

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First principle study of hydrogen storage in doubly substituted Mg based hydrides

Cited by 27 publications

References 32 publications

Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH2 Thin Films

Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH2 Thin Films

A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent

Theoretical study of hydrogen storage in metal hydrides

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