Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement

Pluengphon, Prayoonsak; Tsuppayakorn‐aek, Prutthipong; Inceesungvorn, Burapat; Bovornratanaraks, Thiti

doi:10.1016/j.ijhydene.2020.06.267

Cited by 20 publications

(16 citation statements)

References 60 publications

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“…As for the large ZPE which was correctly and directly reported from the CASTEP code, it is likely that the large ZPE value in the NaLiH 6 system is due to the complex system of the hydrogen-rich compound. Normally, the ZPE in the hydrogen-rich systems (NaH 3 or LiH 3 ) is larger than that in the normal hydrides such as NaH or LiH as evidenced from previous studies. , …”

Section: Results and Discussionmentioning

confidence: 60%

“…Motivated by the previous discoveries of NaH 3 and LiH 3 , phase stabilities of alkali trihydrides (MH 3 ) have been reported at high pressure above 40 GPa. For reducing the formation in the low-pressure range for the structural stability of the polyhydride system, we therefore investigate structural searching of the ternary polyhydride (Na-Li-H) system under high-pressure conditions.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Thermodynamic properties at different temperatures; (a) Gibbs free energy and (b) heat capacity compared to LiH 3 and NaH 3 …”

Section: Results and Discussionmentioning

confidence: 99%

“…Discovery of metal polyhydride groups under high pressure has widely attracted reader’s attention because it has novel features and a wide range of applications. − The high-pressure effect on a multicomposition material provides exceptional conditions for structural formation of new compositions without the Octet rule. − Attractive properties of metal polyhydrides are mainly related to their high-temperature superconductivity − and application as a hydrogen storage material for mobile application. − For alkali-hydride compounds, monohydride was well-known as the MH form for all alkali metals (M) in the I-A group. Later, polyhydrides of alkali metals were also observed and proposed such as the polyhydrides of Na and Li. − Struzhkin et al synthesized Na-polyhydrides under high-pressure conditions, and they have reported the first observation of the polyhydrides of Na (NaH 3 and NaH 7 ) above 40GPa . NaH 3 in the Cmcm phase at 50 GPa possesses the minimum free energy and the stability of phonon vibration modes.…”

Section: Introductionmentioning

confidence: 99%

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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

et al. 2021

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We have studied Na-Li-H compositions by mixing cations of Na and Li under high pressure using ab initio random structure searching and cluster expansion techniques. We have found that high pressure induces the structural stability of Na 3 LiH 12 , Na 2 Li 2 H 12 , and NaLi 3 H 12 compounds. Our phonon calculations confirm the dynamical stability of these compounds, whereas our elastic constant calculations confirm their mechanical stability. Convex hull at 25 GPa indicates the minimum of relative enthalpy in Na 2 Li 2 H 12 , which is the new discovery at lower pressure than other alkali-polyhydride substances. The thermodynamic stability with respect to temperature is analyzed using quasi-harmonic oscillation approximation. Furthermore, NaLiH 6 exhibits a high gravimetric hydrogen capacity, which makes this material a potential hydrogen storage candidate. We have also reported the formation enthalpy of hydrogen vacancies as well as the hydrogen diffusion in this lightweight ternary polyhydride system for its practical use in energy storage application.

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Section: Results and Discussionmentioning

confidence: 60%

Section: Results and Discussionmentioning

confidence: 99%

“…Thermodynamic properties at different temperatures; (a) Gibbs free energy and (b) heat capacity compared to LiH 3 and NaH 3 …”

Section: Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

et al. 2021

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“…High pressure physics is important for structural phase transitions in materials [8][9][10][11][12][13][14][15][16][17][18]. Regarding a crystal structure of materials under high pressure, it can enhance electronic properties of materials [19][20][21]. Nowadays, superconductivity is one of the most charming in physical properties.…”

Section: Introductionmentioning

confidence: 99%

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Bovornratanaraks¹,

Tsuppayakorn‐aek²

2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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The relation between thermodynamically stable and electronic structure preparation is one of the fundamental questions in physics, geophysics and chemistry. Since the discovery of the novel structure, this has remained as one of the main questions regarding the very foundation of elemental metals. Needless to say this has also bearings on extreme conditions physics, where again the relation between structure and performance is of direct interest. Crystal structures have been mainly at ambient conditions, i.e. at room temperature and ambient pressure. Nevertheless it was realized early that there is also a fundamental relation between volume and structure, and that this dependence could be most fruitfully studied by means of high pressure experimental techniques. From a theoretical point of view this is an ideal type of experiment, since only the volume is changed, which is a very clean variation of the external conditions. Therefore, at least in principle, the theoretical approach remains the same irrespective of the high pressure loading of the experimental sample. Theoretical modeling is needed to explain the measured data on the pressure volume relationships in crystal structures. Among those physical properties manifested itself under high pressure, superconductivity has emerged as a prominent property affected by pressure. Several candidate structure of materials are explored by ab initio random structure searching (AIRSS). This has been carried out in combination with density functional theory (DFT). The remarkable solution of AIRSS is possible to expect a superconductivity under high pressure. This chapter provide a systematically review of the structural prediction and superconductivity in elemental metals, i.e. lithium, strontium, scandium, arsenic.

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Pressure‐induced lattice‐dynamical stability and superconductivity of ternary pentahydride MgNiH ₅

Tsuppayakorn‐aek

Pluengphon

Sukmas

et al. 2022

Intl J of Energy Research

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Summary We predict the existence of ternary pentahydride MgNiH5, adopting a hexagonal structure with a space group P63/mmc, at high pressure. Typically, the clarity of structural‐phase stability could be demonstrated by thermodynamical and dynamical stabilities. Herein, we introduce a critical temperature (Tc) superconductivity of the ternary pentahydride, based on the isotropic Éliashberg equation. The Tc is estimated by directly solving the Allen‐Dynes equation, with a remarkable value of Tc at 25.6 K. Under the compressing pressure from 100 to 300 GPa, the Tc of MgNiH5 is determined by means of the phonon‐mediated superconductivity, arising particularly from a magnitude of partial electron‐phonon coupling. Our calculation paves the way for achieving a ratio and a Tc superconductivity in the family of ternary polyhydride.

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Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement

Cited by 20 publications

References 60 publications

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Pressure‐induced lattice‐dynamical stability and superconductivity of ternary pentahydride MgNiH ₅

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Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement

Cited by 20 publications

References 60 publications

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Pressure‐induced lattice‐dynamical stability and superconductivity of ternary pentahydride MgNiH 5

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Pressure‐induced lattice‐dynamical stability and superconductivity of ternary pentahydride MgNiH ₅