First principle investigation on hydrogen solid storage in Zr1-xNbxNiH3 (x = 0 and 0.1)

Rkhis, M.; Alaoui‐Belghiti, Amine; Laasri, Said; Touhtouh, Samira; Hajjaji, Abdelowahed; Hlil, E.K.; Bessaïs, L.; Soubane, D.; Zaïdat, K.; Obbade, S.

doi:10.1016/j.ijhydene.2019.07.017

Cited by 36 publications

(16 citation statements)

References 48 publications

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“…Such hybridization is assumed to be responsible for the high stability of ZrNiH 3 . These results are in good agreement with previous works reported in the literature, 38,40,41,43 which supports the calculations Table 2, more the concentration of the substituting elements increases, more the Fermi level moves toward low energy. Similar trend has been obtained for the other substituting elements Mg and Be with a small difference observed in the s state of Mg, Be and Al in the conduction band (CB)which is localized in the bandgap, according to the following order:…”

Section: Density Of Statessupporting

confidence: 93%

“…The obtained value of the formation enthalpy is quite much higher than the ideal value (ΔH = − 40 kJ/mol.H 2 ), 44,45 thereby signifying its high stability. According to the Equation (8), the estimated value of the desorption temperature of ZrNiH 3 is T des = 521 K, which is close to the value reported in the literature; that is, experimentally 547 K 32 and theoretically 597.1 K. 43 Nevertheless, this…”

Section: Structural Parameters and Storage Capacitysupporting

confidence: 84%

“…As displayed in Table 2, the enthalpy of formation is found equal to −67.7 kJ/mol.H 2 which is agree perfectly with the experimental results reported in the literature by Luo et al 31 and Dantzer et al 24 (Δ H = − 68.8 kJ/mol.H 2 ). It is also in good accordance with theoretical studies based on density functional theory (DFT) using different codes, such as the work of Chattaraj et al with enthalpy of formation of Δ H = − 78.25 kJ/mol.H 2 41 using Vienna ab‐initio simulation package (VASP), as well as the work of Bouhadda et al (Δ H = − 85.78 kJ/mol.H 2 40 ) and Rkhis et al (Δ H = −78.029 kJ/mol.H 2 43 ) using the full potential linearized augmented plane waves method implemented in WIEN2K code. The obtained value of the formation enthalpy is quite much higher than the ideal value (Δ H = − 40 kJ/mol.H 2 ), 44,45 thereby signifying its high stability.…”

Section: Resultsmentioning

confidence: 99%

“…In addition to the formation enthalpy, another important thermodynamic variable to be calculated is the desorption temperature T des , which represents a critical parameter to be considered for the selection of H 2 ‐storage materials. The desorption temperature of the hydrides is described with the standard Gibbs energy 43,49,50 :

italic∆G = italic∆H - T . italic∆S,

where Δ G , Δ H and Δ S represent respectively the standard Gibbs energy, enthalpy of formation, entropy change of the dehydrogenation reaction. At equilibrium, the standard Gibbs energy is zero (Δ G = 0).…”

Section: Resultsmentioning

confidence: 99%

“…[38][39][40][41] In order to tune its high stability and improve its H 2 -storage properties, theoretical study using the full potential linearized augmented plane waves method implemented in WIEN2K code, 42 revealed that doping with 10% of 4d transition metal Nb enhances the dehydrogenation properties of ZrNiH 3. 43 The new system (Zr 0.9 Nb 0.1 NiH 3 )…”

Section: Introductionmentioning

confidence: 99%

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Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH ₃

Rkhis¹,

Alaoui‐Belghiti²,

Laasri³

et al. 2020

Int J Energy Res

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Summary The effect of Zr substitution by alkaline earth metals Mg, Be and post‐transition metal Al on the evolution of hydrogen storage properties of ZrNiH3 has been investigated by ab‐initio calculations based on density functional theory. The stability of the quaternary hydrides is studied by the determination of the formation enthalpy and the desorption temperature. The obtained results indicate a reduction of the formation enthalpy as well as the desorption temperature, hence reflecting the enhancement of hydrogen storage properties of ZrNiH3. Interestingly, each dopant (Mg, Be and Al) achieved its optimum substitution effect at a particular concentration, with Al and Be elements are found to exhibit the lowest substituting content ~17% and ~23% respectively and Mg with the highest concentration ~85%, to achieve an ideal formation enthalpy (ΔH = −40 kJ/mol.H2) and desorption temperatures (289 to 393 K), as required for practical use of proton exchange membrane fuel cells (PEMFC) without affecting the hydrogen storage capacity as seen in pure ZrNiH3.Moreover, the electronic structure investigated by partial density of states (PDOS), reveals the metallic nature of Zr1−xAMxNiH3 (AM = Mg, Be and Al) hydrides. Highlights The ZrNiH3 hydride presents high stability and high decomposition temperature. The stability decreases significantly when doping ZrNiH3 with Mg, Be and Al. The density of states reveals the metallic nature of Zr1−xAMxNiH3 hydrides.

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Section: Density Of Statessupporting

confidence: 93%

Section: Structural Parameters and Storage Capacitysupporting

confidence: 84%

Section: Resultsmentioning

confidence: 99%

italic∆G = italic∆H - T . italic∆S,

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH ₃

Rkhis¹,

Alaoui‐Belghiti²,

Laasri³

et al. 2020

Int J Energy Res

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Enhancement of hydrogen storage properties of Ca ₃ CH antiperovskite compound with hydrogen doping

Gençer

Sürücü

2019

Int J Energy Res

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The doping effect of hydrogen on the Ca 3 CH x (x = 1, 4, 7, 9, and 10) antiperovskite compounds has been examined using density functional theory (DFT). The results of the structural optimizations show that all these compounds have negative formation energy implying the energetic stability and synthesizability. The band structures that are essential for the electronic properties have been determined along with the partial density of states (DOS) showing the metallic behavior of these compounds. In addition, the electrondensity distribution has been determined, and the charge of each ion in the structures has been obtained with the Bader partial charge analysis. Moreover, the electronic stability of these compounds has been determined using the band filling theory and the number of the electrons at the Fermi level. The results of the formation enthalpy and the electronic stability investigations imply that the most stable structure is Ca 3 CH among the considered compounds. Ca 3 CH 10 has the gravimetric storage capacity as 7.10 wt% that is the largest capacity among the considered compounds. Also, Ca 3 CH 9 has the smallest hydrogen desorption temperature as 468.4 K among the studied compounds.

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Effects of V doping on microstructure, kinetic, and thermodynamic characteristics of Zr _{50‐
x} V _x Co ₅₀ ( x = 0, 2.5, 3.5, and 5.0) hydrogen storage alloys

Liang

Wang

et al. 2022

Intl J of Energy Research

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Summary To improve the kinetic properties of the ZrCo alloy, Zr50‐xVxCo50 (x = 0, 2.5, 3.5, and 5.0) samples were fabricated by vacuum arc‐melting. The effects of the V substitution on the microstructure, hydrogen absorption/desorption kinetics, cycling stability, and antidisproportionation properties of ZrCo were systematically investigated. X‐ray diffraction results show that the Zr50‐xVxCo50 (x = 2.5, 3.5, and 5.0) alloys consisted of ZrCo phase and ZrV0.24Co1.76 second phase. The lattice parameter and cell volume gradually decreased with the increase in the V content. The initial activation behavior was improved for the Zr50‐xVxCo50 (x = 2.5, 3.5, and 5.0) samples because of the catalytic effect of the ZrV0.24Co1.76 second phase. Additionally, the equilibrium pressure of hydrogen absorption increased and the plateau width decreased with the increase in the V content. To obtain thermodynamic and kinetic data, ΔH and Ea were calculated using the Van't Hoff equation and Kissinger equation. ΔH of the Zr50‐xVxCo50 (x = 0, 2.5, 3.5, and 5.0)‐H system was reduced from 90.12 to 72.52 kJ·mol−1, while Ea of ZrCoH3 decreased from 113.38 ± 4.2 to 94.13 ± 2.9 kJ·mol−1 for hydrogen desorption, which is beneficial for the hydrogenation/dehydrogenation reaction. Furthermore, the cycling stability and antidisproportionation properties were enhanced after the V addition, particularly for the Zr47.5V2.5Co50 alloy exhibiting an excellent initial activation behavior.

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First principle investigation on hydrogen solid storage in Zr1-xNbxNiH3 (x = 0 and 0.1)

Cited by 36 publications

References 48 publications

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH ₃

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH ₃

Enhancement of hydrogen storage properties of Ca ₃ CH antiperovskite compound with hydrogen doping

Effects of V doping on microstructure, kinetic, and thermodynamic characteristics of Zr _{50‐
x} V _x Co ₅₀ ( x = 0, 2.5, 3.5, and 5.0) hydrogen storage alloys

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First principle investigation on hydrogen solid storage in Zr1-xNbxNiH3 (x = 0 and 0.1)

Cited by 36 publications

References 48 publications

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH 3

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH 3

Enhancement of hydrogen storage properties of Ca 3 CH antiperovskite compound with hydrogen doping

Effects of V doping on microstructure, kinetic, and thermodynamic characteristics of Zr 50‐ x V x Co 50 ( x = 0, 2.5, 3.5, and 5.0) hydrogen storage alloys

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Product

Resources

About

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH ₃

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH ₃

Enhancement of hydrogen storage properties of Ca ₃ CH antiperovskite compound with hydrogen doping

Effects of V doping on microstructure, kinetic, and thermodynamic characteristics of Zr _{50‐
x} V _x Co ₅₀ ( x = 0, 2.5, 3.5, and 5.0) hydrogen storage alloys