Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO3(001)

S. E. Stoltz, D. E. Ellis*, M. J. Bedzyk

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Interactions of Pd atoms, films and nanoparticles with a SrTiO3(001) substrate are studied via first principles Density Functional Theory. Effects of the substrate upon structural, electronic and chemical properties of the supported Pd are considered. By comparison of different experimentally observed particle shapes and orientation, and with atomic and planar Pd adsorbates, some detailed understanding is obtained about particle-support interactions. Adsorption of atoms (H, C, O) and small molecules (OH, CO, CH3) is used as a probe of chemical activity of different faces, edges and vertices of the particles.

Original languageEnglish (US)
Pages (from-to)46-63
Number of pages18
JournalSurface Science
Volume630
DOIs
StatePublished - Dec 2014

Keywords

  • Density functional calculation
  • Molecule adsorption on particle
  • Particle-substrate interaction
  • Strontium titanate substrate
  • Supported Pd nanoparticles

ASJC Scopus subject areas

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

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