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  Structural Characterization of Nickel-Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy

Li, Y., Babin, M. C., Debnath, S., Iwasa, T., Kumar, S., Taketsugu, T., et al. (2021). Structural Characterization of Nickel-Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy. The Journal of Physical Chemistry A, 125(43), 9527-9535. doi:10.1021/acs.jpca.1c07156.

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 Creators:
Li, Yake1, 2, Author           
Babin, Mark C.3, Author
Debnath, Sreekanta1, 2, Author           
Iwasa, Takeshi4, Author
Kumar, Sonu5, Author
Taketsugu, Tetsuya4, 5, Author
Asmis, Knut R.1, Author
Lyalin, Andrey5, 6, Author
Neumark, Daniel M.3, 7, Author
Affiliations:
1Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103 Leipzig, Germany, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
3Department of Chemistry, University of California, Berkeley, California 94720, United States, ou_persistent22              
4Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan, ou_persistent22              
5Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo 001-0021, Japan, ou_persistent22              
6Center for Green Research on Energy and Environmental Materials, National Institute for Material Science (NIMS), Tsukuba 305-0044, Japan, ou_persistent22              
7Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, ou_persistent22              

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 Abstract: Isolated nickel-doped aluminum oxide cations (NiOm)(Al2O3)n(AlO)+ with m = 1–2 and n = 1–3 are investigated by infrared photodissociation (IRPD) spectroscopy in combination with density functional theory and the single-component artificial force-induced reaction method. IRPD spectra of the corresponding He-tagged cations are reported in the 400–1200 cm–1 spectral range and assigned based on a comparison to calculated harmonic IR spectra of low-energy isomers. Simulated spectra of the lowest energy structures generally match the experimental spectra, but multiple isomers may contribute to the spectra of the m = 2 series. The identified structures of the oxides (m = 1) correspond to inserting a Ni–O moiety into an Al–O bond of the corresponding (Al2O3)1–3(AlO)+ cluster, yielding either a doubly or triply coordinated Ni2+ center. The m = 2 clusters prefer similar structures in which the additional O atom either is incorporated into a peroxide unit, leaving the oxidation state of the Ni2+ atom unchanged, or forms a biradical comprising a terminal oxygen radical anion Al–O•– and a Ni3+ species. These clusters represent model systems for under-coordinated Ni sites in alumina-supported Ni catalysts and should prove helpful in disentangling the mechanism of selective oxidative dehydrogenation of alkanes by Ni-doped catalysts.

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Language(s): eng - English
 Dates: 2021-08-122021-10-242021-11-04
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.1c07156
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Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: 9 Volume / Issue: 125 (43) Sequence Number: - Start / End Page: 9527 - 9535 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4