Adsorption of NO on Fe3O4(111)
Journal article, 2018

Adsorption of NO on Fe 3 O 4 (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.

Surface chemistry

Iron oxides



IR spectroscopy

Heterogeneous catalysis



Michael Busch

Chalmers, Physics, Chemical Physics

Vikram Mehar

University of Florida

L. R. Merte

Lund University

M. Shipilin

Lund University

Edvin Lundgren

Lund University

Jason F. Weaver

University of Florida

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Chemical Physics Letters

0009-2614 (ISSN)

Vol. 693 84-87

Subject Categories

Inorganic Chemistry

Other Physics Topics

Theoretical Chemistry



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