Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study

Naoki Shirahata, Ryo Toyoshima, Masaaki Yoshida, Kohei Ueda, Kazuhiko Mase, Bongjin Simon Mun, Hiroshi Kondoh

Research output: Contribution to journalArticlepeer-review

Abstract

Density functional theory calculations were applied to a study on ligand effects on a Pd surface oxide formed on RhPd(100) alloy surfaces. It was found that chemical composition of the topmost layer of alloy significantly influences on the electronic structure of the Pd surface oxide. Such interlayer ligand effects are originating from the Rh−O and Pd−O interactions between the topmost layer of alloy and the Pd surface oxide. These effects give rise to substantial changes in binding energies of adsorbates and could change catalytic activity depending on atomic fraction of the Rh−Pd alloy.

Original languageEnglish
Article number121958
JournalSurface Science
Volume716
DOIs
Publication statusPublished - 2022 Feb

ASJC Scopus subject areas

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

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