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Adsorption of NO on Fe3O4(111)

Busch, Michael; Mehar, Vikram; Merte, Lindsay R. LU ; Shipilin, Mikhail LU ; Lundgren, Edvin LU ; Weaver, Jason F. and Grönbeck, Henrik (2018) In Chemical Physics Letters 693. p.84-87
Abstract

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.

Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
DFT, Heterogeneous catalysis, IR spectroscopy, Iron oxides, NO, Surface chemistry, TPD
in
Chemical Physics Letters
volume
693
pages
4 pages
publisher
Elsevier
external identifiers
  • scopus:85040232974
ISSN
0009-2614
DOI
10.1016/j.cplett.2017.12.069
language
English
LU publication?
yes
id
c276a742-b502-4ea6-bff1-239efac8a89b
date added to LUP
2018-01-17 13:49:51
date last changed
2018-11-21 21:37:23
@article{c276a742-b502-4ea6-bff1-239efac8a89b,
  abstract     = {<p>Adsorption of NO on Fe<sub>3</sub>O<sub>4</sub>(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.</p>},
  author       = {Busch, Michael and Mehar, Vikram and Merte, Lindsay R. and Shipilin, Mikhail and Lundgren, Edvin and Weaver, Jason F. and Grönbeck, Henrik},
  issn         = {0009-2614},
  keyword      = {DFT,Heterogeneous catalysis,IR spectroscopy,Iron oxides,NO,Surface chemistry,TPD},
  language     = {eng},
  month        = {02},
  pages        = {84--87},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Adsorption of NO on Fe<sub>3</sub>O<sub>4</sub>(111)},
  url          = {http://dx.doi.org/10.1016/j.cplett.2017.12.069},
  volume       = {693},
  year         = {2018},
}