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

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Li,  Yake
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Debnath,  Sreekanta
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Zitation

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.


Zitierlink: https://hdl.handle.net/21.11116/0000-0009-6BF8-8
Zusammenfassung
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.