title: Dissociative Water Adsorption by Al3O4+in the Gas Phase.
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 Al2O3phases.
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig , Linnéstrasse 2, D-04103 Leipzig, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Matias R
authors.initials: MR
authors.lastname: Fagiani
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig , Linnéstrasse 2, D-04103 Leipzig, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Xiaowei
authors.initials: X
authors.lastname: Song
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig , Linnéstrasse 2, D-04103 Leipzig, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Sreekanta
authors.initials: S
authors.lastname: Debnath
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Sandy
authors.initials: S
authors.lastname: Gewinner
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Wieland
authors.identifier: http://orcid.org/0000-0003-0564-203X
authors.initials: W
authors.lastname: Schöllkopf
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig , Linnéstrasse 2, D-04103 Leipzig, Germany.
authors.forename: Knut R
authors.identifier: http://orcid.org/0000-0001-6297-5856
authors.initials: KR
authors.lastname: Asmis
authors.affiliation: Institut für Chemie, Humboldt-Universität zu Berlin , Unter den Linden 6, D-10099 Berlin, Germany.
authors.forename: Florian A
authors.initials: FA
authors.lastname: Bischoff
authors.affiliation: Institut für Chemie, Humboldt-Universität zu Berlin , Unter den Linden 6, D-10099 Berlin, Germany.
authors.forename: Fabian
authors.initials: F
authors.lastname: Müller
authors.affiliation: Institut für Chemie, Humboldt-Universität zu Berlin , Unter den Linden 6, D-10099 Berlin, Germany.
authors.forename: Joachim
authors.identifier: http://orcid.org/0000-0001-6798-6212
authors.initials: J
authors.lastname: Sauer