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  Dissociative Water Adsorption on Gas-Phase Titanium Dioxide Cluster Anions Probed with Infrared Photodissociation Spectroscopy

Weichman, M. L., Debnath, S., Kelly, J. T., Gewinner, S., Schöllkopf, W., Neumark, D. M., et al. (2018). Dissociative Water Adsorption on Gas-Phase Titanium Dioxide Cluster Anions Probed with Infrared Photodissociation Spectroscopy. Topics in Catalysis, 61(1-2), 92-105. doi:10.1007/s11244-017-0863-4.

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Autorenfile_Water_on_TiO2_TopCatalysis_2017.pdf (Any fulltext), 5MB
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 Creators:
Weichman, Marissa L.1, Author
Debnath, Sreekanta2, 3, Author           
Kelly, John T.3, Author
Gewinner, Sandy2, Author           
Schöllkopf, Wieland2, Author           
Neumark, Daniel M.1, 4, Author
Asmis, Knut R.3, Author
Affiliations:
1Department of Chemistry, University of California, Berkeley, USA, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
3Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany, ou_persistent22              
4Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA, ou_persistent22              

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Free keywords: Infrared photodissociation spectroscopy; Metal oxide clusters; Titanium dioxide; Dissociative water adsorption; Water splitting catalysis; Density functional theory
 Abstract: Gas-phase complexes of water on small titanium oxide clusters are model systems to examine the molecular-level mechanism of dissociative water adsorption at defect sites on bulk titania surfaces. Here, we report infrared photodissociation (IRPD) spectra for [(TiO2)n(D2Om)]- clusters with n = 2–4 and m = 1–3; the clusters are tagged with weakly-bound D2 so that only single photon absorption is required for photodissociation. Vibrational features are reported in the spectral windows of 400–1200 and 2600–3000 cm-1, capturing both fingerprint cluster modes and O–D stretching modes. The IRPD spectra are interpreted with the aid of ωB97X-D/aug-cc-pVDZ density functional theory calculations. We conclusively assign the IRPD spectra of the n = 2, m = 1,2 and n = 3, m = 1–3 clusters to global minimum-energy structures containing dissociatively adsorbed water. We also provide insight into the more complicated spectroscopy of the n = 4 clusters, which show possible contributions from a kinetically trapped reactive intermediate in addition to the global minimum-energy isomer. From this work, we can draw conclusions about the size dependence and site-specificity of (TiO2)n- cluster reactivity.

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Language(s): eng - English
 Dates: 2017-11-082018-03
 Publication Status: Published in print
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/s11244-017-0863-4
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Title: Topics in Catalysis
  Other : Top. Catal.
Source Genre: Journal
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Publ. Info: New York : Springer
Pages: 14 Volume / Issue: 61 (1-2) Sequence Number: - Start / End Page: 92 - 105 Identifier: ISSN: 1022-5528
CoNE: https://pure.mpg.de/cone/journals/resource/954925584249