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000408798 1001_ $$0P:(DE-HGF)0$$aWürger, Tim$$b0
000408798 245__ $$aAdsorption of Acetone on Rutile $\mathrm{TiO_{2}}$ : A DFT and FTIRS Study
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000408798 520__ $$aAcetone adsorbed on rutile TiO$_2$ nanoparticles was investigated with respect to its energetic, vibrational, and chemical properties. Temperature-dependent ultrahigh-vacuum Fourier transform infrared spectroscopy measurements for different acetone dosages (4.5–900 L) give insights into the acetone adsorption behavior. Those experiments indicate thermal-induced reactions of acetone on rutile TiO$_2$surfaces yielding new species. Density functional theory calculations were performed to investigate acetone adsorption on rutile TiO$_2$(110). Particularly, the importance of sampling the adsorption configuration space is shown. Adsorption geometries that are energetically significantly more favorable than the commonly used high-symmetry configurations are presented. To facilitate the comparability to the experiment, theoretical infrared spectra were computed using density functional perturbation theory for various acetone adsorption geometries using different exchange-correlation functionals. Additionally, computational spectra were obtained for several species which are potential products from reactions of acetone on TiO$_2$surfaces. The investigated species are $η^2$-acetate, $η^2$-diolate, $η^1$-enolate, and mesityl oxide. For $η^1$-acetone, experimental and calculated spectra fit well for low temperatures, whereas for elevated temperatures, emerging bands indicate the formation of diolate. 
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000408798 7001_ $$0P:(DE-HGF)0$$aHeckel, Wolfgang$$b1
000408798 7001_ $$0P:(DE-HGF)0$$aSellschopp, Kai$$b2
000408798 7001_ $$0P:(DE-HGF)0$$aMüller, Stefan$$b3
000408798 7001_ $$0P:(DE-H253)PIP1012873$$aStierle, Andreas$$b4
000408798 7001_ $$00000-0002-9963-5473$$aWang, Yuemin$$b5
000408798 7001_ $$0P:(DE-H253)PIP1018647$$aNoei, Heshmat$$b6$$eCorresponding author
000408798 7001_ $$00000-0002-9327-0450$$aFeldbauer, Gregor$$b7$$eCorresponding author
000408798 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/acs.jpcc.8b04222$$gp. acs.jpcc.8b04222$$n34$$p19481 – 19490$$tThe journal of physical chemistry <Washington, DC> / C$$v122$$x1932-7447$$y2018
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