Adsorption of NO on Fe3O4(111)
Artikel i vetenskaplig tidskrift, 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

NO

TPD

IR spectroscopy

Heterogeneous catalysis

DFT

Författare

Michael Busch

Chalmers, Fysik, Kemisk fysik

Vikram Mehar

University of Florida

L. R. Merte

Lunds universitet

M. Shipilin

Lunds universitet

Edvin Lundgren

Lunds universitet

Jason F. Weaver

University of Florida

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Chemical Physics Letters

0009-2614 (ISSN)

Vol. 693 84-87

Ämneskategorier

Oorganisk kemi

Annan fysik

Teoretisk kemi

DOI

10.1016/j.cplett.2017.12.069