Hydrogen migration in palladium: First-principles calculations

Yury Mikhaylovich Koroteev, O. V. Gimranova, I. P. Chernov

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 languageEnglish
Pages (from-to)896-900
Number of pages5
JournalPhysics of the Solid State
Volume53
Issue number5
DOIs
Publication statusPublished - May 2011

Fingerprint

Palladium
palladium
Hydrogen
hydrogen
Local density approximation
hydrogen atoms
interstitials
charge transfer
trajectories
Charge transfer
Metals
Trajectories
Atoms
approximation
metals

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Hydrogen migration in palladium : First-principles calculations. / Koroteev, Yury Mikhaylovich; Gimranova, O. V.; Chernov, I. P.

In: Physics of the Solid State, Vol. 53, No. 5, 05.2011, p. 896-900.

Research output: Contribution to journalArticle

Koroteev, Yury Mikhaylovich ; Gimranova, O. V. ; Chernov, I. P. / Hydrogen migration in palladium : First-principles calculations. In: Physics of the Solid State. 2011 ; Vol. 53, No. 5. pp. 896-900.
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