ChemInform Abstract: Synthesis, Structure and Properties of Beryllium Hydride

Senin, M. D.; Akhachinskii, V. V.; Markushkin, Yu. E.; Chirin, N. A.; Kopytin, L.M.; Mikhalenko, I. P.; Ermolaev, N. M.; Zabrodin, A.

doi:10.1002/chin.199419310

Cited by 4 publications

(6 citation statements)

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“…͑4͒ is in good agreement with ⌬H 298 = −0.15 eV/ H 2 , which was obtained by Hector et al 30 in a similar DFT study. It is also in reasonable agreement with the experiment ͑for amorphous BeH 2 ͒ of Senin et al, 48 who obtained ⌬H 298 = −0.20 eV/ H 2 . ͑For deuteride, the formation enthalpy for the crystalline state is available: ⌬H 298 ͑BeD 2 ͒ = −0.32 eV/ H 2 .…”

Section: Reaction Enthalpiessupporting

confidence: 92%

“…͑For deuteride, the formation enthalpy for the crystalline state is available: ⌬H 298 ͑BeD 2 ͒ = −0.32 eV/ H 2 . 48 Figure 7 gives the free energies G͑T͒ of Be͑BH 4 ͒ 2 , the products of the dehydrogenation reaction ͓i.e., the left and right hand sides of Eq. ͑3͔͒, and the possible intermediate with BeH 2 ͓the left hand side of Eq.…”

Section: Reaction Enthalpiesmentioning

confidence: 99%

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First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability ofBe(BH4)2

2008

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Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate ͓Be͑BH 4 ͒ 2 ͔. From total energy calculations, we show that-in contrast to the other boranates and alanates-hydrogen desorption directly to the elements is likely and is at least competitive with desorption to the elemental hydride ͑BeH 2 ͒. The formation enthalpy of Be͑BH 4 ͒ 2 is only −0.14 eV/ H 2 ͑at T =0 K͒. This low value can be rationalized by the participation of all atoms in the covalent bonding, which is in contrast to the ionic bonding observed in other boranates. From calculations of thermodynamic properties at finite temperature, we estimate a decomposition temperature of 162 K at a pressure of 1 bar.

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Section: Reaction Enthalpiessupporting

confidence: 92%

Section: Reaction Enthalpiesmentioning

confidence: 99%

First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability ofBe(BH4)2

2008

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“…Beryllium hydride, BeH 2 being one of them, has been envisaged very recently, from a theoretical point of view, as a promising and more efficient hydrogen storage media than MgH 2 [20]. It has been synthesized in the past in a crystalline form [21,22], in an amorphous form [23], and transitions between crystalline and amorphous forms have been studied [24].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen retention in beryllium: concentration effect and nanocrystalline growth

Pardanaud

Rusu

Martin

et al. 2015

J. Phys.: Condens. Matter

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We herein report on the formation of BeD2 nanocrystalline domes on the surface of a beryllium sample exposed to energetic deuterium ions. A polycrystalline beryllium sample was exposed to D ions at 2 keV/atom leading to laterally averaged deuterium areal densities up to 3.5 10(17) D cm(-2), and studied using nuclear reaction analysis, Raman microscopy, atomic force microscopy, optical microscopy and quantum calculations. Incorporating D in beryllium generates a tensile stress that reaches a plateau at ≈1.5 10(17) D cm(-2). For values higher than 2.0 10(17) cm(-2), we observed the growth of ≈90 nm high dendrites, covering up to 10% of the surface in some zones of the sample when the deuterium concentration was 3 × 10(17) D cm(-2). These dendrites are composed of crystalline BeD2, as evidenced by Raman microscopy and quantum calculations. They are candidates to explain low temperature thermal desorption spectroscopy peaks observed when bombarding Be samples with D ions with fluencies higher than 1.2 10(17) D cm(-2).

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“…The results indicate that the beryllium hydride could be formed in Be grain boundary. Furthermore, the calculated enthalpy of formation of bulk BeH 2 is −25.951 kJ/mol, which is also consistent with the available experimental values of −18.860 kJ/mol 59 and the theoretical value of −25.100 kJ/mol. 60 The low enthalpy of formation of BeH 2 implies the easy formation of BeH 2 .…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Segregation and Oxidation Behavior in Be {101̅1} Grain Boundary by First-Principles Calculations

Wang

Liu

et al. 2023

J. Phys. Chem. C

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Beryllium has been one promising candidate material for the neutron multiplication in the nuclear fusion reactor. A systematic study has been performed to get insight into the oxidation mechanism in the beryllium {101̅ 1} grain boundary. It has been found that the diffusion of an O atom from the bulk to grain boundary is much easier than that in the bulk and the grain boundary plane. Furthermore, multiple O atoms may segregate in the grain boundary due to the strong attraction of grain boundary. The O atoms segregated in the grain boundary could interact with the nearby Be atoms with the formation of beryllium oxide, which could be confirmed by the calculation of bond length, charge density difference, and Bader charge. Meanwhile, the pre-existing O atoms could induce the segregation of H atoms. The segregated H atoms could also interact with Be atoms, and beryllium hydride will be formed. The formation of beryllium oxide and beryllium hydride could induce the degradation of strength of Be. The present work could provide a more intensive understanding for the oxidation behavior in the Be grain boundary, which has been experimentally observed when exposed to the extreme environment.

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ChemInform Abstract: Synthesis, Structure and Properties of Beryllium Hydride

Cited by 4 publications

References 0 publications

First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability ofBe(BH4)2

First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability ofBe(BH4)2

Hydrogen retention in beryllium: concentration effect and nanocrystalline growth

Segregation and Oxidation Behavior in Be {101̅1} Grain Boundary by First-Principles Calculations

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