First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces

A. U. Abuova, Yu A. Mastrikov, E. A. Kotomin, Y. Kawazoe, T. M. Inerbaev, A. T. Akilbekov

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO2- and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monolayer is relatively low which could indicate its mechanical instability.

Original languageEnglish
Pages (from-to)46-50
Number of pages5
JournalSolid State Ionics
Volume273
DOIs
Publication statusPublished - 2015 May 1

Keywords

  • Ab initio calculations
  • Ag adsorption
  • LaMnO
  • Solid oxide fuel cells
  • Surface

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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