The change in electronic properties on hydrogen alloying and hydride formation

Switendick, A. C.

doi:10.1007/3540087052_44

Cited by 59 publications

(8 citation statements)

References 59 publications

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“…[3][4][5][6] In contrast to this, such laws are largely missing on the opposite concentration regime, i.e., on the dilute H regime. Nevertheless, there is a large number of metals such as steels that do not form bulk hydrides.…”

Section: Introductionmentioning

confidence: 92%

“…Locally, however, hydrogen dissolved in the metal is expected to accumulate charge close to its shell. 4 We therefore focus on local effects around the H atom and analyze the hydrogen induced perturbation of the electronic charge by considering electronic charge density differences (CDD) between the perturbed and unperturbed systems. The difference is given by the equation…”

Section: F Chemical Shift Of Hmentioning

confidence: 99%

“…According to the proton model, 4 an additional electron (coming from H) will be added at the Fermi level, the Coulomb interaction of electrons will increase with higher electron densities, and as a consequence an increase of H follows. This is related to the higher electronic density of states at the Fermi level for elements with filled 3d shells as compared to early transition metals.…”

Section: F Chemical Shift Of Hmentioning

confidence: 99%

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Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles

Aydın

Ismer²,

Hickel

et al. 2012

Phys. Rev. B

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Based on first-principles calculations, we identify a master curve for the solution enthalpy of H in fourth row elements including all 3d transition metals. Assuming nonmagnetic fcc crystal structures, we find two different classes of materials with either the octahedral or the tetrahedral interstitial site being preferred by hydrogen. An interaction radius for H in octahedral site of ≈0.7Å (≈0.4Å for H in tetrahedral site) turns out to be a characteristic value for which the chemical interaction energy has an optimum for all studied elements.

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Section: Introductionmentioning

confidence: 92%

Section: F Chemical Shift Of Hmentioning

confidence: 99%

Section: F Chemical Shift Of Hmentioning

confidence: 99%

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Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles

Aydın

Ismer²,

Hickel

et al. 2012

Phys. Rev. B

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“…Our graphs illustrate that the attractive interaction between the dissolved hydrogen atoms is weakened when palladium is alloyed with silver; it is for this reason that the ternary system P&,9Ago,l H, has a lower critical temperature and pressure than PdH, [23]. However, in the light of theoretical work on metal-hydrogen systems by Switendick and others [26] such interpretations no longer can be justified. According to the de Haas-van Alphen measurements of Vuillemin [24] there are 0.36 holes in the d-band of palladium.…”

Section: Special Interest Is Attached To Figs Ll(b) and 12(b) Which mentioning

confidence: 99%

High Temperature Thermodynamics of Solutions of Hydrogen and Deuterium in Palladium and its Alloys

Kleppa

1983

Ber Bunsenges Phys Chem

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The solutions of hydrogen in palladium and its alloys are classical examples of interstitial metallic solutions. Although these alloys have been studied for a very long time, a good deal of new information has become available in recent years, partly as a result of the application of the combined calorimetric-equilibrium approach. This experimental method, which was developed in our laboratory about 10 years ago, allows essentially simultaneous determinations of the Gibbs energies, the enthalpies and the entropies of solution. This approach has been particularly useful in throwing new light on the temperature dependence of the thermodynamic properties, and also on their dependence on the alloying constituents. Special interest is attached to the new information on the partial entropies of hydrogen, which points strongly toward a temperaturedependent, non-random distribution of the hydrogen atoms among the available interstitial sites.

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“…The electronic structure of palladium alloys and their hydrides has been intensively experimentally and theoretically studied in the past (see [1][2][3]). The conclusion was that the rigid band model is not applicable to these systems.…”

Section: Introductionmentioning

confidence: 99%

Parallel Simulations of Relaxation in Electron Transport in Crossed Electric and Magnetic Fields

Suzuki

Horie

Kitamori

et al. 2003

Jpn. J. Appl. Phys.

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Pd/Ru and Pd/Rh alloys have been loaded with hydrogen in high-pressure conditions. The resulting hydrogen contents were close to the stoichiometric composition, H/(Pd + Me) = 1. Lower hydrogen contents have been obtained by successive partial desorptions. The thermoelectric power and electrical resistance of one-and two-phase alloys have been measured simultaneously in the temperature range between 80 and 300 K. A Nordheim-Gorter type correlation of the two quantities has been observed in many cases and the partial thermopowers corresponding to electron-phonon scattering and lattice disorder could be determined. The observed anomalous behaviour of the total and partial thermopowers is attributed to virtual bound states of ruthenium or rhodium.

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The change in electronic properties on hydrogen alloying and hydride formation

Cited by 59 publications

References 59 publications

Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles

Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles

High Temperature Thermodynamics of Solutions of Hydrogen and Deuterium in Palladium and its Alloys

Parallel Simulations of Relaxation in Electron Transport in Crossed Electric and Magnetic Fields

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