%0 Journal Article
%A Würger, Tim
%A Heckel, Wolfgang
%A Sellschopp, Kai
%A Müller, Stefan
%A Stierle, Andreas
%A Wang, Yuemin
%A Noei, Heshmat
%A Feldbauer, Gregor
%T Adsorption of Acetone on Rutile TiO<sub>2</sub> : A DFT and FTIRS Study
%J The journal of physical chemistry  / C
%V 122
%N 34
%@ 1932-7447
%C Washington, DC
%I ACS
%M PUBDB-2018-03103
%P 19481 – 19490
%D 2018
%X 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. 
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000443923500021
%R 10.1021/acs.jpcc.8b04222
%U https://bib-pubdb1.desy.de/record/408798