The systems NbH(D), TaH(D), VH(D) : Structures, phase diagrams, morphologies, methods of preparation

Schober, T.; Wenzl, H.

doi:10.1007/3-540-08883-0_18

Cited by 77 publications

(29 citation statements)

References 111 publications

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“…2 At low hydrogen concentrations, the bcc metal hydride is described by a disordered R phase where hydrogen randomly occupies the tetrahedral sites (T-sites) of the host lattice, which generally has a lower electron density compared with the octahedral site (O-site). 3 The group 5 metals all have a lower electronegativity than hydrogen, and electrons will be attracted from the host metal to the hydrogen, forcing it to migrate toward the lower electron density regions.…”

Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Study of the Charge State of Hydrogen in Metal Hydrides

Aboud

Wilcox

2010

J. Phys. Chem. C

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Density functional theory and Bader charge analyses were used to investigate the charge state of hydrogen in vanadium, niobium, tantalum, palladium, and niobium-palladium alloys. Over a range of concentrations and hydrogen-site configurations, it is found that hydrogen consistently acquires a net charge of between approximately -0.51e and -0.64e in the pure group 5 metals compared with a significantly smaller value of 0.3e in palladium. Although there is indirect evidence that the electronic charge plays a role in the solubility and diffusivity of hydrogen in the group 5 metals, this is the first work to quantify the value of the charge. Hydrogen tends to migrate to regions of the metal lattice that minimize its overall charge density, which generally corresponds to the T-site in the bcc metals. It is found that the charge of hydrogen at the O-site of vanadium can be slightly lower due to lattice deformation and may explain the occupation of both T-and O-sites in vanadium hydrides.

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Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Study of the Charge State of Hydrogen in Metal Hydrides

Aboud

Wilcox

2010

J. Phys. Chem. C

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“…Volume expansion of the Nb host metal with increasing H content. (Schober & Wenzl, 1978) www.intechopen.com…”

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confidence: 99%

Thermodynamics of Metal Hydrides: Tailoring Reaction Enthalpies of Hydrogen Storage Materials

Dornheim¹

2011

Thermodynamics - Interaction Studies - Solids, Liquids and Gases

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“…Accordingly, the climbing image nudged elastic band method (cNEB) is used in the present study to find out the minimum energy path and corresponding energy barrier for the process of H diffusion in Nb and Nb 15 [24,25]. c Ref.…”

Section: Resultsmentioning

confidence: 99%

Fundamental effects of W alloying on various properties of NbH phases

Gong

Chen

2015

International Journal of Hydrogen Energy

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The systems NbH(D), TaH(D), VH(D) : Structures, phase diagrams, morphologies, methods of preparation

Cited by 77 publications

References 111 publications

A Density Functional Theory Study of the Charge State of Hydrogen in Metal Hydrides

A Density Functional Theory Study of the Charge State of Hydrogen in Metal Hydrides

Thermodynamics of Metal Hydrides: Tailoring Reaction Enthalpies of Hydrogen Storage Materials

Fundamental effects of W alloying on various properties of NbH phases

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