Ab initio calculations study of the electronic, optical and thermodynamic properties of NaMgH3, for hydrogen storage

Bouhadda, Y.; Boudouma, Y.; Fennineche, Nour-eddine; Bentabet, A.

doi:10.1016/j.jpcs.2010.05.007

Cited by 50 publications

(31 citation statements)

References 29 publications

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“…The resulting standard enthalpy, DH f , and entropy, DS f , of formation at 25°C are À143.0 kJ/mol and À208.0 J/mol K, respectively. The DH f value is in good agreement with the value calculated by Bouhadda [36], À151.8 kJ/mol, using Density Functional Theory.…”

Section: Resultssupporting

confidence: 87%

Thermodynamic destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge or Sn

Chaudhary

Paskevicius

Sheppard

et al. 2015

Journal of Alloys and Compounds

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a b s t r a c tThe addition of Group IV elements of Si, Ge or Sn to Mg-based hydrides has led to the successful destabilisation of MgH 2 or NaMgH 3 , resulting in hydrogen release at lower temperatures. This is the first time a direct comparison has been made with all the samples prepared and characterised using identical conditions. Pure MgH 2 desorbs hydrogen at a pressure of 1 bar at 282°C, a temperature too high for typical mobile applications. The addition of Group IV metals to MgH 2 causes the formation of intermetallic compounds (Mg 2 Si, Mg 2 Ge and Mg 2 Sn) upon hydrogen release. Theoretical calculations show promising thermodynamic equilibrium conditions for these systems. Experimentally, these conditions were difficult to achieve, however, hydrogen desorption results show that Ge has the most significant effect in allowing low temperature hydrogen release, followed by Sn, then Si. It was found that Si also has a beneficial effect on NaMgH 3 , reducing the desorption temperature.

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Section: Resultssupporting

confidence: 87%

Thermodynamic destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge or Sn

Chaudhary

Paskevicius

Sheppard

et al. 2015

Journal of Alloys and Compounds

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“…In other hand, the optical properties can be described by the dielectric ( )= 1 ( )+i 2 ( ) [16], where 1 ( ) and 2 ( ) are the real and the imaginary parts, respectively. The knowledge of these latter parts allows the calculation of important optical functions such as the refractive index n( ) [17].…”

Section: -3mentioning

confidence: 99%

Ab initio study of the structural, electronic and optical properties of ZnTe compound

Bahloul¹,

Deghfel²,

Amirouche³

et al. 2015

AIP Conference Proceedings

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“…Apart from elementary water electrolysis, environmentally friendly production processes, that use also renewable energy sources, have been focus of the hydrogen production technologies . The development of new materials for absorption and storage of hydrogen has attracted a great deal of attention to reach safe and long term solutions . Gas compression and liquefaction are the common traditional techniques to store hydrogen in gas and liquid form, respectively .…”

Section: Introductionmentioning

confidence: 99%

“…ABH 3 compounds may be separated into two groups: In the first group, A and B elements can be chosen from group I and II elements of periodic table, respectively. The most studied compound from this structure in the literature is NaMgH 3 which has wide applicable areas due to its high gravimetric (6%) and volumetric (88 kg/m 3 ) hydrogen storage densities . Some other members of this structure are SrLiH 3 , BaLiH 3 , CsCaH 3 , KMgH 3 , and RbCaH 3 .…”

Section: Introductionmentioning

confidence: 99%

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

et al. 2019

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Summary Hydrogen storage is one of the attractive research interests in recent years due to the advantages of hydrogen to be used as energy source. The studies on hydrogen storage applications focus mainly on investigation of hydrogen storage capabilities of newly introduced compounds. The present paper aims at characterization of CaXH3 (X: Mn, Fe, or Co) perovskite‐type hydrides for the first time to understand their potential contribution to the hydrogen storage applications. CaXH3 compounds have been investigated by density functional theory studies to reveal their various characteristics and hydrogen storage properties. CaXH3 compounds have been optimized in cubic crystal structure and the lattice constants of studied compounds have been obtained as 3.60, 3.50, and 3.48 Å for X: Mn, Fe, and Co compounds, respectively. The optimized structures have negative formation enthalpies pointing out that studied compounds are thermodynamically stable and could be synthesized experimentally. The gravimetric hydrogen storage densities of X: Mn, Fe, and Co compounds were found in as 3.09, 3.06, and 2.97 wt%, respectively. The revealed values for hydrogen storage densities indicate that CaXH3 compounds may be potential candidates for hydrogen storage applications. Moreover, various mechanical parameters of interest compounds like elastic constants, bulk modulus, and Poisson's ratio have been reported throughout the study. These compounds were found mechanically stable with satisfying Born stability criteria. Further analyses based on Cauchy pressure and Pugh criterion, showed that they have brittleness nature and relatively hard materials. In addition, the electronic characteristics, band structures, and associated partial density of states of CaXH3 hydrides have been revealed. The dynamic stability behavior of them was verified based on the phonon dispersion curves.

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Ab initio calculations study of the electronic, optical and thermodynamic properties of NaMgH3, for hydrogen storage

Cited by 50 publications

References 29 publications

Thermodynamic destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge or Sn

Thermodynamic destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge or Sn

Ab initio study of the structural, electronic and optical properties of ZnTe compound

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

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Ab initio calculations study of the electronic, optical and thermodynamic properties of NaMgH3, for hydrogen storage

Cited by 50 publications

References 29 publications

Thermodynamic destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge or Sn

Thermodynamic destabilisation of MgH2 and NaMgH3 using Group IV elements Si, Ge or Sn

Ab initio study of the structural, electronic and optical properties of ZnTe compound

CaXH 3 (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

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Product

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CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications