First-principle investigation of hydrogen solubility and diffusivity in transition metal-doped vanadium membranes and their mechanical properties

Qin, Jiayao; Wang, Zhongmin; Wang, Dianhui; Wang, Feng; Yan, Xiaofeng; Zhong, Yan; Hu, Chaohao; Zhou, Huaiying

doi:10.1016/j.jallcom.2019.07.063

Cited by 36 publications

(22 citation statements)

References 55 publications

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“…The calculated solution energy ( E sol ) of H atoms in the TIS, DIS, and OIS is −0.346, −0.238, and −0.165 eV for V 16 H, −0.371, −0.336, and −0.228 eV for V 54 H, and −0.41, −0.336, and −0.284 eV for V 128 H, respectively. Our calculations are well matched to the reference values [5], [14], [21], [22]. The E sol value of the TIS is much lower than those of the DIS and OIS within the entire H concentration range, implying that the most stable configuration is the TIS.…”

Section: Resultssupporting

confidence: 76%

“…The H diffusion coefficient is given by using the Arrhenius diffusion equation [9], [19], [22]:D=D0exp()-EakTwhere D 0 , E a , T , and k are the pre-exponential factor, diffusion energy barrier (activation energy), absolute temperature, and Boltzmann constant, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…To our knowledge, preparing clean V surfaces for experiments is difficult and time-consuming [6], [17], [18]. Studies in the literature that theoretically calculate the H behaviour on V surfaces are limited, despite the interactions between atoms or molecules and solid surfaces being of interest to several industries, especially in heterogeneous catalysis, gas corrosion, separation, and crystal growth [19], [20], [21], [22]. Therefore, to provide further insight into the mechanism of H and metal interaction, the mechanisms of H permeation processes have been investigated in detail for metallic membranes.…”

Section: Introductionmentioning

confidence: 99%

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Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Qin

Chen

Wang

et al. 2020

Journal of Advanced Research

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Section: Resultssupporting

confidence: 76%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Qin

Chen

Wang

et al. 2020

Journal of Advanced Research

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“…Further, Ni, an effective catalytic component, is widely employed in hydrogen storage materials, chemical fuels, and organic chemical synthesis 24,25 . Moreover, the V-Ni binary alloy system is extensively studied owing to its high hydrogen permeability and mechanical strength 26,27 .…”

Section: Introductionmentioning

confidence: 99%

“…Several studies involving density functional theory (DFT) calculations have reported that alloying V with transition metals can decrease its H solubility and embrittlement and enhance the H diffusion coefficient 26,27,28,29 . However, the vacancy defect mechanism has not been investigated sufficiently.…”

Section: Introductionmentioning

confidence: 99%

Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation

Qin¹,

Liu²,

Zhao³

et al. 2021

Preprint

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Hydrogen embrittlement causes deterioration of materials used in hydrogen energy systems. Alloying is an effective means for overcoming this issue. In this study, the first-principles calculation method was used to investigate the effects of alloying Ni on the stability, dissolution, trapping, and diffusion behaviour of interstitial/vacancy H atoms in V. The calculated phonon spectra and solution energies of the vacancy/interstitial H atoms revealed that the V–Ni phase was dynamically and thermodynamically stable, and Ni addition could reduce the stability of V hydrides and improve their resistance to H embrittlement. H atoms in the interstitials and vacancies preferentially occupied the tetrahedral interstitial site (TIS) and octahedral interstitial site (OIS) with the lowest solution energies and diffused along the TIS → TIS and OIS → OIS paths with the minimum diffusion barrier energies. The trapping energy of the vacancy H atoms indicated that the addition of Ni could reduce the H trapping capability of the vacancies and suppress the retention of H in V. Detailed analysis of the calculated H diffusion barriers indicated that the presence of monovacancy defects blocked the diffusion of H atoms more than the presence of interstitials, and Ni doping did not enhance the H diffusion coefficient.

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First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

Cui

Zhang

et al. 2021

Crystal Research and Technology

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Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice the single H atom tends to be located in the tetrahedral interstitial site nearest to V atom with the solution energy of 0.614 eV. The calculation of energy barriers shows that the V doping can be helpful to trap H atoms near the V atom. The analysis of the elastic moduli shows that the V‐alloying can decrease the strength and improve the ductility of pure W. In addition, the H impurity further enhances this situation. Besides, the effect of H impurity on pure W is greater than W15V structure. The results of this study offer a useful database for the research of W‐based alloys for plasma facing materials (PFMs).

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First-principle investigation of hydrogen solubility and diffusivity in transition metal-doped vanadium membranes and their mechanical properties

Cited by 36 publications

References 55 publications

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation

First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

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First-principle investigation of hydrogen solubility and diffusivity in transition metal-doped vanadium membranes and their mechanical properties

Cited by 36 publications

References 55 publications

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Influence of Nickel Addition&nbsp;on&nbsp;the Stability, Trapping, and Diffusion Behaviour of Hydrogen in&nbsp;Vanadium: A First-Principles Investigation

First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

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Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation