Hydrogen migration in palladium: First-principles calculations

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

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


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
Issue number5
Publication statusPublished - May 2011

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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