TY  - JOUR
AU  - Würger, Tim
AU  - Heckel, Wolfgang
AU  - Sellschopp, Kai
AU  - Müller, Stefan
AU  - Stierle, Andreas
AU  - Wang, Yuemin
AU  - Noei, Heshmat
AU  - Feldbauer, Gregor
TI  - Adsorption of Acetone on Rutile TiO<sub>2</sub> : A DFT and FTIRS Study
JO  - The journal of physical chemistry  / C
VL  - 122
IS  - 34
SN  - 1932-7447
CY  - Washington, DC
PB  - ACS
M1  - PUBDB-2018-03103
SP  - 19481 – 19490
PY  - 2018
AB  - Acetone adsorbed on rutile TiO<sub>2</sub> 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<sub>2</sub>surfaces yielding new species. Density functional theory calculations were performed to investigate acetone adsorption on rutile TiO<sub>2</sub>(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<sub>2</sub>surfaces. The investigated species are η<sup>2</sup>-acetate, η<sup>2</sup>-diolate, η<sup>1</sup>-enolate, and mesityl oxide. For η<sup>1</sup>-acetone, experimental and calculated spectra fit well for low temperatures, whereas for elevated temperatures, emerging bands indicate the formation of diolate. 
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000443923500021
DO  - DOI:10.1021/acs.jpcc.8b04222
UR  - https://bib-pubdb1.desy.de/record/408798
ER  -