First principles study of hydrogen atom adsorption and diffusion on Pd3Ag(1 1 1) surface and in its subsurface

Nobuki Ozawa, Nelson B. Arboleda, Hiroshi Nakanishi, Hideaki Kasai

研究成果: Article査読

29 被引用数 (Scopus)

抄録

In this article, we obtain the adiabatic potential energy of a hydrogen atom on a Pd3Ag(1 1 1) surface and in its subsurface by first principles calculations based on the density functional theory. Moreover, we discuss the difference between the behaviors of the hydrogen atom on Pd(1 1 1) and on Pd3Ag(1 1 1) surfaces by comparing the calculation results. The results show that the potential energy value increases when the hydrogen atom is located at a site where some of the surrounding atoms are Ag atoms. In addition, the potential energy minimum and the energy barrier into the bulk area of Pd3Ag(1 1 1) surface are lower than those of the Pd(1 1 1) surface. The decrease of these values is caused by the lattice expansion due to Ag alloying.

本文言語English
ページ(範囲)859-863
ページ数5
ジャーナルSurface Science
602
4
DOI
出版ステータスPublished - 2008 2月 15
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学
  • 表面および界面
  • 表面、皮膜および薄膜
  • 材料化学

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