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  Dissociative Water Adsorption by Al3O4+ in the Gas Phase

Fagiani, M. R., Song, X., Debnath, S., Gewinner, S., Schöllkopf, W., Asmis, K. R., et al. (2017). Dissociative Water Adsorption by Al3O4+ in the Gas Phase. The Journal of Physical Chemistry Letters, 8(6), 1272-1277. doi:10.1021/acs.jpclett.7b00273.

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 Creators:
Fagiani, Matias Ruben1, 2, Author              
Song, Xiaowei1, 2, Author              
Debnath, Sreekanta1, 2, Author              
Gewinner, Sandy1, Author              
Schöllkopf, Wieland1, Author              
Asmis, Knut R. 2, Author
Bischoff, Florian A. 3, Author
Müller, Fabian 3, Author
Sauer, Joachim 3, Author
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig , Linnéstrasse 2, D-04103 Leipzig, Germany, ou_persistent22              
3Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin, Germany, ou_persistent22              

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 Abstract: We use cryogenic ion trap vibrational spectroscopy in combination with density functional theory (DFT) to study the adsorption of up to four water molecules on Al3O4+. The infrared photodissociation spectra of [Al3O4(D2O)1-4]+ are measured in the O–D stretching (3000–2000 cm−1) as well as the fingerprint spectral region (1300–400 cm−1) and are assigned based on a comparison with simulated harmonic infrared spectra for global minimum-energy structures obtained with DFT. We find that dissociative water adsorption is favored in all cases. The unambiguous assignment of the vibrational spectra of these gas phase model systems allows identifying characteristic spectral regions for O–D and O–H stretching modes of terminal (μ1) and bridging (μ2) hydroxyl groups in aluminum oxide/water systems, which sheds new light on controversial assignments for solid Al2O3 phases.

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Language(s): eng - English
 Dates: 2017-02-032017-03-012017-03-062017-03-16
 Publication Status: Published in print
 Pages: 6
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.7b00273
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 8 (6) Sequence Number: - Start / End Page: 1272 - 1277 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185