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

Access to Document

10.1134/S1063783411050143

Fingerprint Dive into the research topics of 'Hydrogen migration in palladium: First-principles calculations'. Together they form a unique fingerprint.

Cite this

@article{9d9788d2461847ae885552ef26e0257e,

title = "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.",

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

year = "2011",

month = may,

doi = "10.1134/S1063783411050143",

language = "English",

volume = "53",

pages = "896--900",

journal = "Physics of the Solid State",

issn = "1063-7834",

publisher = "Maik Nauka-Interperiodica Publishing",

number = "5",

}

TY - JOUR

T1 - Hydrogen migration in palladium

T2 - First-principles calculations

AU - Koroteev, Yury Mikhaylovich

AU - Gimranova, O. V.

AU - Chernov, I. P.

PY - 2011/5

Y1 - 2011/5

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=79955717137&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79955717137&partnerID=8YFLogxK

U2 - 10.1134/S1063783411050143

DO - 10.1134/S1063783411050143

M3 - Article

AN - SCOPUS:79955717137

VL - 53

SP - 896

EP - 900

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 5

ER -