Absorption and adsorption of hydrogen by Nickel

Smittenberg, J.

doi:10.1002/recl.19340531202

Cited by 19 publications

(7 citation statements)

References 20 publications

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“…The predictions become much more accurate at higher temperatures (>1000 K), where the dilute solution assumption is more likely to be fulfilled (Figures (a), (b), (c), and (d)). Among the FCC metals, the experimental data on the hydrogen solubility in Ni, ,− Cu, and Ag match the solubilities predicted for the O-site binding within a factor of 3 (Figures (e), (h), and (i)). Larger deviations from experiments were observed in the cases of Pd, , Pt, and Au , (Figures (f), (g), and (j)), which will be further discussed at the end of this section and in the following section.…”

Section: Results and Discussionsupporting

confidence: 59%

Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

2015

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Hydrogen solubility in ten transition metals (V, Nb, Ta, W, Ni, Pd, Pt, Cu, Ag, and Au) has been predicted by first-principles based on density functional theory (DFT) combined with chemical potential equilibrium between hydrogen in the gas and solid-solution phases. Binding energies and vibrational frequencies of dissolved hydrogen in metals are obtained from DFT calculations, and the sensitivity of solubility predictions with respect to the DFT-calculated variables has been analyzed. In general, the solubility increases with increasing binding strength and decreasing vibrational frequencies of hydrogen. The solubility predictions match experimental data within a factor of 2 in the cases of V, Nb, Ta, and W and within a factor of 3 in the cases of Ni, Cu, and Ag. In Pd, the deviation in solubility predictions is mainly attributed to the errors involved in the calculated vibrational frequencies of dissolved hydrogen. In Pt and Au, hydrogen in the octahedral interstitial site is less stable than in the tetrahedral site, contradicting the predictions based on the hard-sphere model. Potential energy surface analysis reveals a slightly downward concavity near the center of the octahedral sites in Pt and Au, which may explain the calculated imaginary vibrational frequencies in these sites and lead to unreliable solubility predictions.

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Section: Results and Discussionsupporting

confidence: 59%

Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

2015

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“…The model could reproduce satisfactorily the available isobaric and isothermal solubility measurements in the whole pressure range from very low (1 to 240 Pa) (Figure ) to moderate pressures (10 5 and 10 7 Pa) (Figure ). It can be noted that the present model underestimates the solubility measurements of Smittenberg . This discrepancy was already pointed out by Zeng and explained by experimental inaccuracies on the pressure, for which the value may be slightly higher than 13.3 Pa.…”

Section: Resultscontrasting

confidence: 56%

“…It can be noted that the present model underestimates the solubility measurements of Smittenberg. 59 This discrepancy was already pointed out by Zeng and explained by experimental inaccuracies on the pressure, which value may be slightly 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 …”

Section: Calphad Resultsmentioning

confidence: 97%

“…Calculated hydrogen solubility in Ni at low pressure and constant temperatures. Experimental solubility measurements of Smittenberg and Armbruster at constant temperature.…”

Section: Resultsmentioning

confidence: 99%

“…The experimental data can be altered by surface-related experimental effects, 56 oxygen contamination 59 or a non-reached equilibrium 59. Each dataset was carefully compared with the others after being converted using Sieverts' law when necessary.…”

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confidence: 99%

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Thermodynamic Modeling of the Ni–H System

et al. 2015

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A new thermodynamic assessment of the Ni-H system has been carried out, providing a complete description valid up to 6×10 9 Pa of this system at the center of hydrogen storage issues. The study includes the hydride formation reaction and the presence of a miscibility gap in the fcc interstitial solid solution of hydrogen in nickel. In addition to a complete literature review, first principles calculations were carried out and combined with other modeling approaches. The Cluster Expansion Method allowed to describe the energetic interactions between atoms leading to the miscibility gap in the fcc solid solution. Besides, the compressibility at high pressure was characterized for each phase including the condensed phases. For this purpose, a specific high pressure model was assessed with the contribution of quasi-harmonic phonon calculations. The obtained consistent model allows to characterize entirely the thermochemical behavior of the Ni-H system.

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Isotope effect in the solubility of hydrogen in F.C.C. metals

Выходец

Gel’d

Demin

et al. 1972

Phys. Stat. Sol. (a)

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A method for calculating the isotope effect in the solubility of hydrogen isotopes in f.c.c. metals is proposed. Compared with the previously performed calculations [3 to 5], where only local vibrations of interstitial atom were considered, the change in density of states of solution in the continuous spectrum band is discussed in the present paper. Elastic vibration spectrum analysis of the crystal with an impurity atom in internode is performed in harmonic approximation, utilizing the model of equal central and non‐central interactions between atoms. It is shown that the contribution of the change of a continuous spectrum band to the value of solubility (and isotope effect) is rather small and increases with the increase of temperature and the decrease of principle matrix atom mass.

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Absorption and adsorption of hydrogen by Nickel

Cited by 19 publications

References 20 publications

Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

Thermodynamic Modeling of the Ni–H System

Isotope effect in the solubility of hydrogen in F.C.C. metals

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