Journal Article

PUBDB-2018-03103

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Adsorption of Acetone on Rutile $\mathrm{TiO_{2}}$ : A DFT and FTIRS Study

Würger, T.HZG* ; Heckel, W. ; Sellschopp, K. ; Müller, S. ; Stierle, A.DESY* ; Wang, Y. ; Noei, H. (Corresponding author)DESY* ; Feldbauer, G. (Corresponding author)

2018
ACS Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jpcc.8b04222  doi:10.3204/PUBDB-2018-03103

Abstract: Acetone adsorbed on rutile TiO$_2$ nanoparticles was investigated with respect to its energetic, vibrational, and chemical properties. Temperature-dependent ultrahigh-vacuum Fourier transform infrared spectroscopy measurements for different acetone dosages (4.5–900 L) give insights into the acetone adsorption behavior. Those experiments indicate thermal-induced reactions of acetone on rutile TiO$_2$surfaces yielding new species. Density functional theory calculations were performed to investigate acetone adsorption on rutile TiO$_2$(110). Particularly, the importance of sampling the adsorption configuration space is shown. Adsorption geometries that are energetically significantly more favorable than the commonly used high-symmetry configurations are presented. To facilitate the comparability to the experiment, theoretical infrared spectra were computed using density functional perturbation theory for various acetone adsorption geometries using different exchange-correlation functionals. Additionally, computational spectra were obtained for several species which are potential products from reactions of acetone on TiO$_2$surfaces. The investigated species are $η^2$-acetate, $η^2$-diolate, $η^1$-enolate, and mesityl oxide. For $η^1$-acetone, experimental and calculated spectra fit well for low temperatures, whereas for elevated temperatures, emerging bands indicate the formation of diolate.

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Contributing Institute(s):

1. Nanolab (FS-NL)
2. Zentrum für Material- und Küstenforschung (HZG)
3. Uni Hamburg / Physik (UNI/PHY)
4. externe Institute im Bereich Photon Science (KIT)

Research Program(s):

1. 6213 - Materials and Processes for Energy and Transport Technologies (POF3-621) (POF3-621)

Experiment(s):

1. DESY NanoLab: Sample Preparation
2. DESY NanoLab: Surface Spectroscopy

Appears in the scientific report 2018

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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