Mechanistic insights into efficient reversible hydrogen storage in ferrotitanium

Padhee, Satya Prakash; Roy, Amritendu; Pati, Soobhankar

doi:10.1016/j.ijhydene.2020.09.221

Cited by 16 publications

(5 citation statements)

References 71 publications

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“…As depicted in Figure 2, the minimum total energy is E t = −16.8347 eV at V = V 0 (V 0 = 25.55 Å 3 ), where the lattice parameter is a 0 = 2.945 Å, and a 0 is defined as optimized lattice parameter under P = 0 and T = 0. The obtained calculations are consistent with experimental [23,24] and theoretical findings [5,[14][15][16]25], as detailed in Table 1.…”

Section: Structure Properties and Stabilitysupporting

confidence: 89%

“…), where the lattice parameter is 0 2.945 a  Å, and a0 is defined as optimized lattice parameter under 0 P  and 0 T  . The obtained calculations are consistent with experimental [23,24] and theoretical findings [5,[14][15][16]25], as detailed in Table 1. [25] To analyze the influence of applied pressure on the cell volume and lattice parameter of the FeTi alloy, some structure optimizations were carried out to calculate the equilibrium lattice parameter at multiple pressures.…”

Section: Structure Properties and Stabilitysupporting

confidence: 89%

“…In the search for suitable hydrogen storage materials, many researchers pay attention to FeTi alloys. FeTi alloys will be an excellent candidate for hydrogen storage due to their cheap price and ability to store hydrogen under mild pressure and at room temperature [4,5]. In addition, FeTi alloys have gained widespread application in a variety of industries due to their low density, high strength, and excellent biocompatibility [6], and they have gradually become a research hotspot.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure

Zhang,

Chen,

Wang

et al. 2023

Metals

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The influences of applied pressure on the structure, mechanics, dislocation, and electronics properties of an FeTi hydrogen storage alloy are theoretically investigated via first-principles calculations. The lattice parameter ratio, elastic constant, Young’s modulus, bulk modulus, shear modulus, ductile/brittle, Poisson’s ratio, anisotropy, Cauchy pressure, yield strength, Vickers hardness and energy factor are discussed versus applied pressure. The results show that the FeTi alloy exhibits good mechanical stability under applied pressure between 0 and 50 GPa, and the mechanical properties are significantly improved under applied pressure, like the resistances to elastic, bulk, and shear deformations, the material ductility and metallicity, as well as Vickers hardness and yield strength. Moreover, the electronic structures reveal that the FeTi alloy has metallic properties and the structural stability of the FeTi hydrogen storage alloy is enhanced at high pressure. This work provides significant value for high-pressure applications of FeTi alloys in hydrogen storage and supply fields.

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Section: Structure Properties and Stabilitysupporting

confidence: 89%

Section: Structure Properties and Stabilitysupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

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Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure

Zhang,

Chen,

Wang

et al. 2023

Metals

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“…Some metals or intermetallics exhibit only one metal hydride phase, others may exhibit several, each existing in a specific T and P domain. For instance, in the FeTi-H system there are several hydride crystalline phases corresponding to different formation enthalpy values: −28.10 kJ/mol H2 for FeTiH and −33.72 kJ/mol H2 for FeTiH 2 , respectively [57], the latter being formed in a T and P domain closer to the ambient one.…”

Section: The Sievert's Processmentioning

confidence: 99%

Hydrogen Storage as a Key Energy Vector for Car Transportation: A Tutorial Review

Dragassi,

Royon,

Redolfi

et al. 2023

Hydrogen

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Hydrogen storage is a key enabling technology for the extensive use of hydrogen as energy carrier. This is particularly true in the widespread introduction of hydrogen in car transportation. Indeed, one of the greatest technological barriers for such development is an efficient and safe storage method. So, in this tutorial review the existing hydrogen storage technologies are described with a special emphasis on hydrogen storage in hydrogen cars: the current and the ongoing solutions. A particular focus is given on solid storage and some of the recent advances on plasma hydrogen ion implantation, which should allow not only the preparation of metal hydrides, but also the imagination of a new refluing circuit. From hydrogen discovery to its use as an energy vector in cars, this review wants to be as exhaustive as possible, introducing the basics of hydrogen storage, and discussing the experimental practicalities of car hydrogen fuel. It wants to serve as a guide for anyone wanting to undertake such a technology and to equip the reader with an advanced knowledge on hydrogen storage and hydrogen storage in hydrogen cars to stimulate further researches and yet more innovative applications for this highly interesting field.

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“…Figure 6 (b) shows that the ΔG of 3H 2 -Ca@NaSi 20 is the largest among all complexes, which is 10.50 kcal/mol, while those of 1H 2 -Ti@NaSi 20 , 2H 2 -Ti@NaSi 20 , 4H 2 -Ti@NaSi 20 , and 5H 2 -Ti@NaSi 20 in nH 2 -Ti@NaSi 20 complex are all negative (ΔG < 0), which show that they are spontaneous reactions. Because the more negative ΔH values point to more stability and the less negative ΔG values point to a high ability to reverse the reaction [32][33][34], therefore as the number of hydrogen molecules increased the stability decreased, and the ability to retrieve the stored hydrogen molecules increased.…”

Section: Thermodynamic Analysismentioning

confidence: 99%

A DFT study of the hydrogen storage potentials and properties on Ca, Fe, and Ti deposited NaSi 20 fullerenes

Hui-xi

Liu

Ren

2022

Preprint

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In this work, the hydrogen storage materials of Ca, Fe, and Ti deposited NaSi20 clusters have been investigated utilizing DFT methods (B3LYP and M06-2X) at the 6-311G(d, p) level. The orbital analysis and thermodynamic analysis were carried out and the adsorption capacity of H2 molecules by hydrogen storage materials are predicted. The results show that the encapsulated Na atoms in the Si20 cluster provide a relatively regular shape for the NaSi20 fullerene cluster. And Ca, Fe, and Ti atoms tend to bind with two adjacent Si atoms of NaSi20 cluster. The Ca@NaSi20, Fe@NaSi20, and Ti@NaSi20 can adsorb up to three, four, and six hydrogen molecules, respectively. The adsorption energy (Eads) per hydrogen molecule meets the United States Department of Energy (DOE) target for hydrogen storage materials for nH2-Ti@NaSi20 (n = 2–6) and nH2-Fe@NaSi20 (n = 1–4), implying that Fe and Ti deposited NaSi20 fullerene may be a potentially suitable material for hydrogen storage.

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Mechanistic insights into efficient reversible hydrogen storage in ferrotitanium

Cited by 16 publications

References 71 publications

Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure

Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure

Hydrogen Storage as a Key Energy Vector for Car Transportation: A Tutorial Review

A DFT study of the hydrogen storage potentials and properties on Ca, Fe, and Ti deposited NaSi 20 fullerenes

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