Assignments of Bending Vibrations of Ammonia Adsorbed on Solid Surfaces

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Authors	Suganuma, Satoshi Center for Research on Green Sustainable Chemistry, Graduate School of Engineering, Tottori University Researchers DB KAKEN Murakami, Yuta Department of Chemistry and Biotechnology, Graduate School of Engineering, Tottori University Ohyama, Jota Department of Chemistry and Biotechnology, Graduate School of Engineering, Tottori University Torikai, Tatsuya MicrotracBEL Corp. Okumura, Kazu Department of Applied Chemistry, Faculty of Engineering, Kogakuin University Katada, Naonobu Department of Chemistry and Biotechnology, Graduate School of Engineering, Tottori University Researchers DB KAKEN
Keywords	Heterogeneous catalysis Thermal desorption Characterization (FT)IR Spectroscopy and General Characterisation Mass Spectrometry Acid catalysis DFT
Abstract	Bending vibrations in the infrared (IR) spectra of ammonia adsorbed on Lewis acidic metal oxides, i.e., Al2O3, ZrO2 and TiO2, and zeolite were analyzed with an aid of density functional theory (DFT) calculations. The results by DFT methods reveal the wavenumbers of the vibration modes (ν4 and ν2) of NH4 bonded to Brønsted acid site and the vibration modes (δs and δd) of NH3 species coordinated to a Lewis acidic metal center (M = Al, Zr or Ti). The wavenumbers calculated based on DFT were reasonably in agreement with the experimentally observed values. The estimation of wavenumbers suggests that the δs vibration of NH3 hydrogen-bonded is invisible on a zeolite, because it is hidden by an intense absorption due to skeletal vibration. On the other hand, multiple bands of asymmetric bending modes (δd and ν2) observed on a zeolite were assigned. A quantification method of Brønsted and Lewis acid sites, and hydrogen-bonded NH3 is provided based on the peak assignments.
Publisher	Springer
Content Type	Journal Article
Link	https://link.springer.com/article/10.1007%2Fs10562-015-1592-6
ISSN	1572879X
NCID	AA11959180
Journal Title	Catalysis letters
Current Journal Title	Catalysis letters
Volume	145
Issue	10
Start Page	1904
End Page	1912
Published Date	2015
Publisher-DOI	10.1007/s10562-015-1592-6
Text Version	Author
Rights	© Springer Science+Business Media New York 2015
Citation	Suganuma, S., Murakami, Y., Ohyama, J. et al. Assignments of Bending Vibrations of Ammonia Adsorbed on Solid Surfaces. Catalysis letters. 2015, 145, 1904-1912. / This is a post-peer-review, pre-copyedit version of an article published in "Catalysis letters". The final authenticated version is available online at: http://doi.org/10.1007/s10562-015-1592-6.
Department	Faculty of Engineering/Graduate School of Engineering
Language	English