Hydrogen migration in palladium: First-principles calculations

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

Результат исследований: Материалы для журналаСтатья

7 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)896-900
Число страниц5
ЖурналPhysics of the Solid State
Том53
Номер выпуска5
DOI
СостояниеОпубликовано - мая 2011

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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