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Structural Characterization of Molybdenum Oxide Nanoclusters Using Ion Mobility Spectrometry-Mass Spectrometry and Infrared Action Spectroscopy

MPS-Authors
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Marianski,  Mateusz
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Seo,  Jongcheol
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Mucha,  Eike
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Thomas,  Daniel
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Jung,  Sabrina
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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Schlögl,  Robert
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;
Heterogeneous Reactions, Max-Planck-Institute for Chemical Energy Conversion;

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Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Trunschke,  Annette
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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Helden,  Gert von
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Supplementary Material (public)

POMo_SI_20180831.pdf
(Supplementary material), 9MB

Citation

Marianski, M., Seo, J., Mucha, E., Thomas, D., Jung, S., Schlögl, R., et al. (2019). Structural Characterization of Molybdenum Oxide Nanoclusters Using Ion Mobility Spectrometry-Mass Spectrometry and Infrared Action Spectroscopy. The Journal of Physical Chemistry C, 123(13), 7845-7853. doi:10.1021/acs.jpcc.8b06985.


Cite as: http://hdl.handle.net/21.11116/0000-0002-12E6-6
Abstract
Polyoxometalate clusters possess unique catalytic and electromagnetic properties. The structure and function of polyoxometalates is dictated by complex oligomerization processes, which in turn depend on the solution conditions. In this work, small gas-phase polyoxomolybdate nanoclusters HMonO3n+11-, n = 1--8, and MonO3n+12-, n = 2--8 were investigated after nanoelectrospray of an acidified solution of ammonium heptamolybdate heptahydrate by ion-mobility spectrometry--mass spectrometry (IMS--MS), infrared multiple photon dissociation (IRMPD) spectroscopy, and infrared action spectroscopy in helium nanodroplets. The spectra and collision cross-sections obtained were matched to predictions from density-functional theory (DFT) to unravel the structural progression of nanoclusters with increasing size. For doubly charged clusters, a transition between chain (n = 2--3), ring (n = 4--5), and compact (n ≥ 6) structures is observed in IM--MS and IR spectroscopy experiments, in agreement with low-energy structures from DFT calculations. For singly charged clusters, reduced Coulombic repulsion and hydrogen bonding interactions are found to strongly influence the most stable cluster structure. Notably, a noncovalent ring structure is observed for HMo3O101-, stabilized by a strong intramolecular hydrogen bond, and a compact structure is observed for HMo5O161-, in contrast to the ring structure favored for Mo5O162-.