First-principles study of hydrogen behavior in vanadium-based binary alloy membranes for hydrogen separation

Lu, Yanli; Gou, Manman; Bai, Ruimin; Zhang, Yixin; Chen, Zheng

doi:10.1016/j.ijhydene.2017.07.056

Cited by 29 publications

(16 citation statements)

References 31 publications

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“…The overall result of such a complex situation is that neutron diffraction on vanadium-deuterium system at 50% of V-D atomic ratio showed that about 90% of the dissolved deuterium atoms occupies the tetrahedral BCC sites, with the rest being placed in the octahedral ones [ 20 ]. More recently, using a Density Functional Theory (DFT) analysis applied to pure vanadium, Lu et al [ 21 ] estimated that the H 2 solution energy into the T-sites is −0.332 eV, which is higher than the value calculated into the O-ones (−0.149 eV). Since a more favorable solution energy has a more negative value, this result demonstrates that hydrogen is preferentially absorbed into the BCC T-sites with respect to the BCC O-ones.…”

Section: Hydrogen Interactions In Transition Metalsmentioning

confidence: 99%

“…When an alloying element is inserted in the metal lattice, the lattice constants could change, affecting the solubility of hydrogen. Lu et al [ 21 ] simulated the behavior of hydrogen in a V-based 2 × 2 × 2 supercell made by 8 unit cells, in which an alloying M-atom (Al, Ti, Cr, Fe, Ni and Nb) replaces the central V-atom of such a supercell, thus forming a V-based alloy. This alloy is indicated as V 15 M, because 15 V-atoms and a single M-atom form the unit cell lattice.…”

Section: Hydrogen Interactions In Transition Metalsmentioning

confidence: 99%

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Thermodynamic Aspects in Non-Ideal Metal Membranes for Hydrogen Purification

et al. 2018

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In this paper, an overview on thermodynamic aspects related to hydrogen-metal systems in non-ideal conditions is provided, aiming at systematically merging and analyzing information achieved from several different studies present in the open literature. In particular, the relationships among inner morphology, dissolved hydrogen and internal stresses are discussed in detail, putting in evidence the conformation complexity and the various types of dislocations induced by the presence of H-atoms in the lattice. Specifically, it is highlighted that the octahedral sites are preferentially occupied in the FCC metals (such as palladium), whereas tetrahedral sites are more energetically favored in BCC-structured ones (such as vanadium). These characteristics are shown to lead to a different macroscopic behavior of the two classes of metals, especially in terms of solubility and mechanical failure due to the consequent induced stresses. Furthermore, starting from the expression of the chemical potential generally presented in the literature, a new convenient expression of the activity of the H-atoms dissolved into the metal lattice as a function of the H-concentration is achieved. Such an activity expression is then used in the dissolution equilibrium relationship, which is shown to be the overall result of two different phenomena: (i) dissociative adsorption of molecular hydrogen onto the surface; and (ii) atomic hydrogen dissolution from the surface to the metal bulk. In this way, the obtained expression for equilibrium allows a method to calculate the equilibrium composition in non-ideal conditions (high pressure), which are of interest for real industrial applications.

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Section: Hydrogen Interactions In Transition Metalsmentioning

confidence: 99%

Section: Hydrogen Interactions In Transition Metalsmentioning

confidence: 99%

Thermodynamic Aspects in Non-Ideal Metal Membranes for Hydrogen Purification

et al. 2018

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“…Since P=SD, where P, S and D are permeability, solubility coefficient and diffusion coefficient, respectively, high permeability can be reached by increasing either solubility or diffusion. In order to better understand the effect of alloying elements with different atomic size on solubility and diffusion of hydrogen in the V-matrix solid solution, the obtained data about the solution energy (E sol ) and diffusion energy barrier (E a ) of hydrogen in pure V, V-Ni and V-Ti using the first-principle calculation [22] were used as a measure of the ease of solubility and diffusion (see table 7). The more negative E sol means more H dissolution into the V-matrix solid solution, and is favorable to reach a higher H solubility.…”

Section: Rollabilitymentioning

confidence: 99%

“…Calculated lattice constant and hydrogen transport parameters of pure V, V-Ni and V-Ti alloys using first-principles method[22].Alloy Lattice constant (Å) Solution energy (eV)…”

mentioning

confidence: 99%

Effect of partial Ni substitution in V₈₅Ni₁₅ by Ti on microstructure, mechanical properties and hydrogen permeability of V-based BCC alloy membranes

Jiang

Sun

Wang

et al. 2020

Mater. Res. Express

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Vanadium-based alloy membranes with body-centred-cubic (BCC) structure are considered as one of the leading alternatives to Pd-based alloys for hydrogen separation applications due to their lower cost and higher permeability. As permeability and mechanical properties depend on what microstructure can be produced mainly by alloy composition under same processing conditions, the effect of alloy composition on microstructure, mechanical properties and hydrogen permeability has been investigated for the V 85 Ni 15 and V 85 Ni 10 Ti 5 (at%) alloys prepared by a same process route. All Ni atoms dissolve into the V-matrix to form a single highly supersaturated solid solution with dendritic segregation of Ni-solute atoms in the binary alloy. A part of Ni replacement with 5 at% Ti leads to the formation of small interdendritic phases NiTi and NiTi 2 in addition to major phase of V-based solid solution. The mechanical property testing shows that the ultimate strength of the ternary alloy is higher than that of the binary alloy, but the elongation and rollability are lower due to a combination of solid solution hardening and particle strengthening effect. The addition of Ti can greatly increase permeability about 4 times greater than the binary alloy at a permeation testing of 400°C. But the presence of small amounts of interdendritic compounds provides a barrier to hydrogen migration, resulting in a relatively lower hydrogen diffusion coefficient. In theory, the diffusivity and solubility of hydrogen atom in the presence of alloying element Ti is higher than that in the presence of alloying element Ni in vanadium. This is demonstrated using first principles calculation which further explains the mechanism of hydrogen permeation.

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“…These observations were also qualitatively consistent with experimental work. Lu et al [38] conducted a first principles study of hydrogen behavior in vanadium-based binary alloy membranes and found the elastic effect to be a significant factor in affecting hydrogen dissolution in V 15 M. The authors also concluded that additions of Al, Ti and Nb improved the hydrogen diffusion coefficient in vanadium.…”

Section: Introductionmentioning

confidence: 99%

First-principles localized cluster expansion study of the kinetics of hydrogen diffusion in homogeneous and heterogeneous Fe-Cr alloys

et al. 2019

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Metal alloys have a wide range of technological applications, from structural materials to catalysts. In many situations the transport of hydrogen, whether intentionally for hydrogen storage and fuel cell applications or unintentionally in the case of tritium uptake in nuclear materials, is an important concern. Fe-Cr binary alloys, in particular, may be viewed as a simple model system to represent ferritic steels used in nuclear energy systems and, more generally, as a model binary alloy for examining the role of alloying elements on transport. In this work, we used density functional theory, cluster expansion, and kinetic Monte Carlo to study hydrogen kinetics in Fe-Cr alloys. In random homogenenous alloys, we observed that hydrogen diffusivity first decreased with increasing Cr content and then increased to its levels in pure Cr. Furthermore, the effects of heterogeneity, as might be induced by irradiation, were explored and it was concluded that local structural heterogeneities for the same overall Cr concentration may significantly affect the hydrogen diffusivity. The effect was attributed to the relative binding energy of hydrogen in different metals and this understanding was then utilized to predict hydrogen transport behavior in different element-segregated grain/grain boundary combinations and thus identify solute/solvent alloys where hydrogen transport might be either hindered or

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First-principles study of hydrogen behavior in vanadium-based binary alloy membranes for hydrogen separation

Cited by 29 publications

References 31 publications

Thermodynamic Aspects in Non-Ideal Metal Membranes for Hydrogen Purification

Thermodynamic Aspects in Non-Ideal Metal Membranes for Hydrogen Purification

Effect of partial Ni substitution in V₈₅Ni₁₅ by Ti on microstructure, mechanical properties and hydrogen permeability of V-based BCC alloy membranes

First-principles localized cluster expansion study of the kinetics of hydrogen diffusion in homogeneous and heterogeneous Fe-Cr alloys

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First-principles study of hydrogen behavior in vanadium-based binary alloy membranes for hydrogen separation

Cited by 29 publications

References 31 publications

Thermodynamic Aspects in Non-Ideal Metal Membranes for Hydrogen Purification

Thermodynamic Aspects in Non-Ideal Metal Membranes for Hydrogen Purification

Effect of partial Ni substitution in V85Ni15 by Ti on microstructure, mechanical properties and hydrogen permeability of V-based BCC alloy membranes

First-principles localized cluster expansion study of the kinetics of hydrogen diffusion in homogeneous and heterogeneous Fe-Cr alloys

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Effect of partial Ni substitution in V₈₅Ni₁₅ by Ti on microstructure, mechanical properties and hydrogen permeability of V-based BCC alloy membranes