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

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)859-863
Number of pages5
JournalSurface Science
Volume602
Issue number4
DOIs
Publication statusPublished - 2008 Feb 15
Externally publishedYes

Keywords

  • Adsorption
  • Alloys
  • Density functional calculations
  • Diffusion
  • Hydrogen atom
  • Metallic surfaces
  • Palladium
  • Silver

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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