Potential energy of hydrogen atom motion on Pd(111) surface and in subsurface: A first principles calculation

Nobuki Ozawa, Tanglaw A. Roman, Hiroshi Nakanishi, Hideaki Kasai, Nelson B. Arboleda, Wilson Agerico Diñ

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

We calculate the adiabatic potential energy for hydrogen atom motion on a Pd(111) surface and in a subsurface within the framework of the density functional theory in order to understand the diffusion mechanism of a hydrogen atom from the Pd(111) surface to the subsurface. According to the calculated adiabatic potential energy surface for the hydrogen atom motion up to the third atom layer, an effective diffusion path of the hydrogen atom into the Pd bulk starts from the fcc hollow site on the Pd(111) surface. Moreover, the diffusion path passes through the octahedral site between the first and the second Pd atom layers, the tetrahedral site beneath a Pd atom of the first layer or above the Pd atom of the third layer, and the octahedral site between the second and third layer.

Original languageEnglish
Article number123530
JournalJournal of Applied Physics
Volume101
Issue number12
DOIs
Publication statusPublished - 2007 Aug 2
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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