First principles analysis on hydrogen hopping in LaNi5

Akinori Tezuka, Hao Wang, Hiroshi Ogawa, Tamio Ikeshoji

Research output: Contribution to journalArticlepeer-review

Abstract

First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.

Original languageEnglish
Pages (from-to)49-52
Number of pages4
JournalInternational Journal of Nanoscience
Volume8
Issue number1-2
DOIs
Publication statusPublished - 2009
Externally publishedYes

Keywords

  • Diffusion
  • First principles
  • Hopping
  • Hydrogen
  • LaNi

ASJC Scopus subject areas

  • Biotechnology
  • Bioengineering
  • Materials Science(all)
  • Condensed Matter Physics
  • Computer Science Applications
  • Electrical and Electronic Engineering

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