Hydrogen-assisted phase transition in a trihydride MgNi2H3 synthesized at high H2 pressures: Thermodynamics, crystallographic and electronic structures

Yartys, V.A.; Antonov, V.E.; Beskrovnyy, A. I.; Crivello, Jean-Claude; Denys, R.V.; Федотов, В. К.; Gupta, Michèle; Kulakov, V. I.; Kuzovnikov, Mikhail A.; Latroche, M.; Morozov, Yu. G.; Sheverev, S. G.; Тарасов, Б. П.

doi:10.1016/j.actamat.2014.09.012

Cited by 24 publications

(26 citation statements)

References 31 publications

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“…15). Another interesting study on Mg-based hydrides has been recently published on the trihydride MgNi 2 H 3 [36,72]. The DFT calculations showed the formation of an electronic structure around -10 to -6 eV caused by the chemical bonds of hydrogen and its 1s states mainly via interaction with the Ni 3d states.…”

Section: 7mentioning

confidence: 99%

Mg-based compounds for hydrogen and energy storage

Crivello

Denys

Dornheim³

et al. 2016

Appl. Phys. A

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155

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Magnesium-based alloys attract significant interest as cost-efficient hydrogen storage materials allowing the combination of high gravimetric storage capacity of hydrogen with fast rates of hydrogen uptake and release and pronounced destabilization of the metalhydrogen bonding in comparison with binary Mg-H systems. In this review, various groups of magnesium compounds are considered, including (1) RE-Mg-Ni hydrides (RE = La, Pr, Nd); (2) Mg alloys with p-elements (X = Si, Ge, Sn, and Al); and (3) magnesium alloys with d-elements (Ti, Fe, Co, Ni, Cu, Zn, Pd). The hydrogenation-disproportionation-desorption-recombination process in the Mg-based alloys (LaMg 12 , LaMg 11 Ni) and unusually high-pressure hydrides synthesized at pressures exceeding 100 MPa (MgNi 2 H 3 ) and stabilized by Ni-H bonding are also discussed. The paper reviews interrelations between the properties of the Mg-based hydrides and p-T conditions of the metal-hydrogen interactions, chemical composition of the initial alloys, their crystal structures, and microstructural state.

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Section: 7mentioning

confidence: 99%

Mg-based compounds for hydrogen and energy storage

Crivello

Denys

Dornheim³

et al. 2016

Appl. Phys. A

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155

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“…Thus, the NiH1.9 and NiH3.3 units could be the basis for the formation of the complex anion [NiH4] 4-in LaMg2NiH7. Such units have also been reported in hydrides of rare earth and transition metals (e.g., Ce2Ni7H4.7), MgNi2H3 and Pd-based complex hydrides (e.g., Li2PdH2) [13][14][15][16][17][18][19]. Since the NiH1.9 and NiH3.3 units were reminiscent of [NiH4] 4-and similar to their related hydrides, they were suggested to be precursors for formation of the complex anion…”

Section: Introductionmentioning

confidence: 99%

In-situ powder neutron diffraction study on the formation process of LaMg 2 NiH 7

Sato

Ikeda

Matsuo

et al. 2017

International Journal of Hydrogen Energy

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The formation process from the intermetallic compound LaMg2Ni to a complex hydride (deuteride) LaMg2NiD7 composed of La 3+ , 2×Mg 2+ , [NiD4] 4-, and 3×D -was investigated by in-situ powder neutron diffraction under deuterium gas pressure at room temperature. Below 0.001 MPa, small amount of deuterium was initially dissolved in the lattice of LaMg2Ni forming LaMg2NiD0.05 and two new hydride phases (LaMg2NiD x 1 and LaMg2NiD x 2) were continuously yielded. Furthermore, LaMg2NiD4.6 with NiD1.9 and NiD3.3 units and interstitial deuterium atoms was formed prior to appearing of LaMg2NiD7. From their Bragg peak positions, the deuterium contents x1, and x2 were inferred as 0.05 < x1 < x2 < 4.6. At approximately 0.001 MPa, LaMg2NiD7 started forming. Since the intermediate deuterides had similar metal atomic framework of LaMg2Ni, we revealed that LaMg2NiD7 formation proceeded through multiple deuteride phases with maintaining of the metal atomic framework of LaMg2Ni.

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“…The common secondary constituent was identified as a LaNi5 binary intermetallic. Furthermore, sample 1 contained an admixture of the MgNi2 Laves-type intermetallic phase, while sample 2 contained a cubic MgNi3 intermetallic compound recently also observed during the studies of the MgNi2-H2 system [4]. MgNi3 compound (sp.gr.…”

Section: Xrd Characterization Of the Initial Intermetallic Alloys La0mentioning

confidence: 99%

“…Formation of MgNi2H3 results in a complete rebuilding of the metal sublattice. Hydrogen atoms in the orthorhombic structure of trihydride fill two different sites, the Mg4Ni2 octahedra and the positions within the buckled Ni nets, consequently forming directional Ni-H bonds [4].…”

Section: Introductionmentioning

confidence: 99%

LaNi5-Assisted Hydrogenation of MgNi2 in the Hybrid Structures of La1.09Mg1.91Ni9D9.5 and La0.91Mg2.09Ni9D9.4

et al. 2015

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This work focused on the high pressure PCT and in situ neutron powder diffraction studies of the LaMg2Ni9-H2 (D2) system at pressures up to 1,000 bar. LaMg2Ni9 alloy was prepared by a powder metallurgy route from the LaNi9 alloy precursor and Mg powder. Two La3−xMgxNi9 samples with slightly different La/Mg ratios were studied, La1.1Mg1.9Ni9 (sample 1) and La0.9Mg2.1Ni9 (sample 2). In situ neutron powder diffraction studies of the La1.09Mg1.91Ni9D9.5 (1) and La0.91Mg2.09Ni9D9.4 (2) deuterides were performed at 25 bar D2 (1) and 918 bar D2 (2). The hydrogenation properties of the (1) and (2) are dramatically different from those for LaNi3. The Mg-containing intermetallics reversibly form hydrides with Hdes = 24.0 kJ/molH2 and an equilibrium pressure of H2 desorption of 18 bar at 20 °C (La1.09Mg1.91Ni9). A pronounced hysteresis of H2 absorption and desorption, ~100 bar, is observed. The studies showed that LaNi5-assisted hydrogenation of MgNi2 in the LaMg2Ni9 hybrid structure takes place. In the La1.09Mg1.91Ni9D9.5 (1) and La0.91Mg2.09Ni9D9.

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Hydrogen-assisted phase transition in a trihydride MgNi2H3 synthesized at high H2 pressures: Thermodynamics, crystallographic and electronic structures

Cited by 24 publications

References 31 publications

Mg-based compounds for hydrogen and energy storage

Mg-based compounds for hydrogen and energy storage

In-situ powder neutron diffraction study on the formation process of LaMg 2 NiH 7

LaNi5-Assisted Hydrogenation of MgNi2 in the Hybrid Structures of La1.09Mg1.91Ni9D9.5 and La0.91Mg2.09Ni9D9.4

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