Adsorption of NO on Fe3O4(111)
(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.
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- author
- Busch, Michael ; Mehar, Vikram ; Merte, Lindsay R. LU ; Shipilin, Mikhail LU ; Lundgren, Edvin LU ; Weaver, Jason F. and Grönbeck, Henrik
- organization
- publishing date
- 2018-02-01
- 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
- 2022-03-17 03:42:20
@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}}, keywords = {{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}}, doi = {{10.1016/j.cplett.2017.12.069}}, volume = {{693}}, year = {{2018}}, }