Adsorption of NO on Fe3O4(111)
Abstract
Adsorption of NO on Fe3O4(111) is studied by density functional theory (DFT) calculations. NO is prefer-ably 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 NO stretch vibrations. Here, 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.
- Authors:
-
[1];
- Chalmers Univ. of Technology, Gothenburg (Sweden)
- Univ. of Florida, Gainesville, FL (United States)
- Lund Univ. (Sweden)
- Publication Date:
- Research Org.:
- Univ. of Florida, Gainesville, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1773803
- Grant/Contract Number:
- FG02-03ER15478
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 693; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Iron oxides; NO; Surface chemistry; Heterogeneous catalysis; TPD; DFT; IR spectroscopy
Citation Formats
Busch, Michael, Mehar, Vikram, Merte, Lindsay R., Shipilin, Mikhail, Lundgren, Edvin, Weaver, Jason F., and Grönbeck, Henrik. Adsorption of NO on Fe3O4(111). United States: N. p., 2018.
Web. doi:10.1016/j.cplett.2017.12.069.
Busch, Michael, Mehar, Vikram, Merte, Lindsay R., Shipilin, Mikhail, Lundgren, Edvin, Weaver, Jason F., & Grönbeck, Henrik. Adsorption of NO on Fe3O4(111). United States. https://doi.org/10.1016/j.cplett.2017.12.069
Busch, Michael, Mehar, Vikram, Merte, Lindsay R., Shipilin, Mikhail, Lundgren, Edvin, Weaver, Jason F., and Grönbeck, Henrik. Thu .
"Adsorption of NO on Fe3O4(111)". United States. https://doi.org/10.1016/j.cplett.2017.12.069. https://www.osti.gov/servlets/purl/1773803.
@article{osti_1773803,
title = {Adsorption of NO on Fe3O4(111)},
author = {Busch, Michael and Mehar, Vikram and Merte, Lindsay R. and Shipilin, Mikhail and Lundgren, Edvin and Weaver, Jason F. and Grönbeck, Henrik},
abstractNote = {Adsorption of NO on Fe3O4(111) is studied by density functional theory (DFT) calculations. NO is prefer-ably 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 NO stretch vibrations. Here, 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.},
doi = {10.1016/j.cplett.2017.12.069},
journal = {Chemical Physics Letters},
number = ,
volume = 693,
place = {United States},
year = {Thu Jan 11 00:00:00 EST 2018},
month = {Thu Jan 11 00:00:00 EST 2018}
}
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Works referencing / citing this record:
The inhibition effect and deactivation mechanism of H 2 O and SO 2 on selective catalytic oxidation of NO over the Mn–Ca–O x –(CO 3 ) y catalyst
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- Wang, Chi; Zhang, Ruiyuan; Zhang, Yishan
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Oxidative dehydrogenation of ethylbenzene to styrene over the CoFe 2 O 4 –MCM-41 catalyst: preferential adsorption on the O 2− Fe 3+ O 2− sites located at octahedral positions
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