2013
DOI: 10.1016/j.ijhydene.2013.01.089
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Strain effect on structural and dehydrogenation properties of MgH2 hydride from first-principles calculations

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Cited by 50 publications
(23 citation statements)
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“…The obtained results are partially comparable to the ones found by J. Zhang [49], who states that the strain lowers the decomposition temperature and the stability of the bulk MgH 2 . Furthermore, the reported variation of formation enthalpy and decomposition temperature observed in the case of compressive strain are totally different than those of the tensile one, whereas in our work, both strains (compressive and tensile) symmetrically increase the enthalpy formation and decrease the desorption temperature for strained MgH 2 (22 nm) thin film relative to the free strain.…”
Section: Discussionsupporting
confidence: 90%
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“…The obtained results are partially comparable to the ones found by J. Zhang [49], who states that the strain lowers the decomposition temperature and the stability of the bulk MgH 2 . Furthermore, the reported variation of formation enthalpy and decomposition temperature observed in the case of compressive strain are totally different than those of the tensile one, whereas in our work, both strains (compressive and tensile) symmetrically increase the enthalpy formation and decrease the desorption temperature for strained MgH 2 (22 nm) thin film relative to the free strain.…”
Section: Discussionsupporting
confidence: 90%
“…Before studying the properties of thin film MgH2, the results of the formation enthalpy and desorption temperature of the free strain MgH2 unit cell are presented. From the relaxation calculations, the lattice parameters for the bulk structure are a = b = 4.520 Ǻ and c = 3.010 Ǻ, 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%
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“…Thus, we calculated the dehydrogenation enthalpies (DH d ) for single H atom (H1 or H3), double H atoms (the any combination of H1 and H3) and all (i.e. eight) H atoms desorption in pure Mg 4 H 8 and G-doped Mg 4 H 8 models by using equations (1) and (2), respectively [26]: Due to the combination of H1 and H3 possesses a relatively lower dehydrogenation enthalpy, this combination of H1 þ H3 was taken for an example, and its dehydrogenation activation energies in pure Mg 4 H 8 and G-doped Mg 4 H 8 were further calculated by using NEB method. The relaxed pure Mg 4 H 8 and G-doped Mg 4 H 8 models without and with H1 þ H3 desorption were set as the IS (initial state) and FS (final state) of dehydrogenation reactions, as shown in Fig.…”
Section: Dehydrogenation Enthalpy and Dehydrogenation Activation Energymentioning
confidence: 99%
“…The alkaline-earth hydrides such as beryllium hydride (BeH 2 ), magnesium hydride (MgH 2 ), calcium hydride (CaH 2 ), strontium hydride (SrH 2 ), and barium hydride (BaH 2 ) are the interesting class of compounds for hydrogen storage applications. , It is experimentally well-known that MgH 2 is less stable compared with other ionic hydrides such as CaH 2 , SrH 2 , and BaH 2 . Among all the alkaline-earth hydrides, MgH 2 has been much studied both experimentally and theoretically for energy storage applications due to its low manufacturing cost and high gravimetric hydrogen density (7.6 wt %), as well as high volumetric hydrogen density (110 kg/m 3 ). But, the dehydrogenation of MgH 2 requires higher temperature, that is, 552 K (300 °C) at 1 atm. The high enthalpy of formation (Δ H = −75 kJ/mol) and very slow hydrogenation/dehydrogenation kinetics led MgH 2 as a challenging energy storage material.…”
Section: Introductionmentioning
confidence: 99%