Adsorption of NO on Fe3O4(111)

Research output: Contribution to journalArticle


Adsorption of NO on Fe3O4(111) is studied by density functional theory (DFT) calculations. NO is preferably adsorbed atop the octahedral site which has a clearly higher adsorption energy than the tetrahedral site. The difference in adsorption energy correlates with differences in adsorption geometries and N–O stretch vibrations. The results are in good agreement with temperature programmed desorption (TPD) and reflection-adsorption IR spectroscopy (RAIRS) measurements and provide an explanation of the observation of only one vibrational mode despite two distinct TPD features.


  • Michael Busch
  • Vikram Mehar
  • Lindsay R. Merte
  • Mikhail Shipilin
  • Edvin Lundgren
  • Jason F. Weaver
  • Henrik Grönbeck
External organisations
  • Chalmers University of Technology
  • University of Florida
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Physical Chemistry


  • DFT, Heterogeneous catalysis, IR spectroscopy, Iron oxides, NO, Surface chemistry, TPD
Original languageEnglish
Pages (from-to)84-87
Number of pages4
JournalChemical Physics Letters
Publication statusPublished - 2018 Feb 1
Publication categoryResearch