Würger, TimTimWürgerHeckel, WolfgangWolfgangHeckelSellschopp, KaiKaiSellschoppMüller, StefanStefanMüllerStierle, AndreasAndreasStierleWang, YueminYueminWangNoei, HeshmatHeshmatNoeiFeldbauer, GregorGregorFeldbauer2019-05-032019-05-032018-08-20Journal of Physical Chemistry C 34 (122): 19481-19490 (2018-08-30)http://hdl.handle.net/11420/2547Acetone 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.en1932-74472018341948119490Soc.https://creativecommons.org/licenses/by/4.0/IngenieurwissenschaftenJournal Articleurn:nbn:de:gbv:830-882.03335410.15480/882.222810.1021/acs.jpcc.8b0422210.15480/882.2228Other