10.1021/acs.jpclett.7b00273.s001
Matias
R. Fagiani
Matias
R.
Fagiani
Xiaowei Song
Xiaowei
Song
Sreekanta Debnath
Sreekanta
Debnath
Sandy Gewinner
Sandy
Gewinner
Wieland Schöllkopf
Wieland
Schöllkopf
Knut R. Asmis
Knut R.
Asmis
Florian A. Bischoff
Florian A.
Bischoff
Fabian Müller
Fabian
Müller
Joachim Sauer
Joachim
Sauer
Dissociative Water Adsorption by Al<sub>3</sub>O<sub>4</sub><sup>+</sup> in the Gas Phase
American Chemical Society
2017
Dissociative Water Adsorption
cm
D 2 O
Al 2 O 3 phases
gas phase model systems
Gas Phase
water molecules
vibrational spectra
assignment
photodissociation spectra
hydroxyl groups
minimum-energy structures
DFT
dissociative water adsorption
Al 3 O 4
use cryogenic ion trap vibrational spectroscopy
region
2017-03-06 12:50:27
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Dissociative_Water_Adsorption_by_Al_sub_3_sub_O_sub_4_sub_sup_sup_in_the_Gas_Phase/4725823
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 Al<sub>3</sub>O<sub>4</sub><sup>+</sup>. The infrared photodissociation spectra of [Al<sub>3</sub>O<sub>4</sub>(D<sub>2</sub>O)<sub>1–4</sub>]<sup>+</sup> are measured
in the O–D stretching (3000–2000 cm<sup>–1</sup>) as well as the fingerprint spectral region (1300–400 cm<sup>–1</sup>) 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
(μ<sub>1</sub>) and bridging (μ<sub>2</sub>) hydroxyl
groups in aluminum oxide/water systems, which sheds new light on controversial
assignments for solid Al<sub>2</sub>O<sub>3</sub> phases.