Hydrogen migration in palladium: First-principles calculations

Abstract

The supercell Pd₁₆H has been investigated in order to describe the hydrogen migration in the palladium lattice, where the hydrogen atom moves between symmetric interstitial sites. Ab initio calculations of the barriers for hydrogen diffusion in relaxed and unrelaxed metal lattices have been performed in the local density approximation, and the charge transfer during motion of hydrogen has been calculated. The conclusion has been drawn that the hydrogen migration in palladium occurs predominantly along the octapore-tetrapore-octapore trajectory.

Original language	English
Pages (from-to)	896-900
Number of pages	5
Journal	Physics of the Solid State
Volume	53
Issue number	5
DOIs	https://doi.org/10.1134/S1063783411050143
Publication status	Published - May 2011

ASJC Scopus subject areas

Condensed Matter Physics
Electronic, Optical and Magnetic Materials

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abstract = "The supercell Pd16H has been investigated in order to describe the hydrogen migration in the palladium lattice, where the hydrogen atom moves between symmetric interstitial sites. Ab initio calculations of the barriers for hydrogen diffusion in relaxed and unrelaxed metal lattices have been performed in the local density approximation, and the charge transfer during motion of hydrogen has been calculated. The conclusion has been drawn that the hydrogen migration in palladium occurs predominantly along the octapore-tetrapore-octapore trajectory.",

author = "Koroteev, {Yury Mikhaylovich} and Gimranova, {O. V.} and Chernov, {I. P.}",

year = "2011",

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pages = "896--900",

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AU - Koroteev, Yury Mikhaylovich

AU - Gimranova, O. V.

AU - Chernov, I. P.

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AB - The supercell Pd16H has been investigated in order to describe the hydrogen migration in the palladium lattice, where the hydrogen atom moves between symmetric interstitial sites. Ab initio calculations of the barriers for hydrogen diffusion in relaxed and unrelaxed metal lattices have been performed in the local density approximation, and the charge transfer during motion of hydrogen has been calculated. The conclusion has been drawn that the hydrogen migration in palladium occurs predominantly along the octapore-tetrapore-octapore trajectory.

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Hydrogen migration in palladium: First-principles calculations

Abstract

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