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| 001 | 408798 | ||
| 005 | 20250717101419.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jpcc.8b04222 |2 doi |
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| 100 | 1 | _ | |a Würger, Tim |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Adsorption of Acetone on Rutile $\mathrm{TiO_{2}}$ : A DFT and FTIRS Study |
| 260 | _ | _ | |a Washington, DC |c 2018 |b ACS |
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| 520 | _ | _ | |a 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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| 700 | 1 | _ | |a Noei, Heshmat |0 P:(DE-H253)PIP1018647 |b 6 |e Corresponding author |
| 700 | 1 | _ | |a Feldbauer, Gregor |0 0000-0002-9327-0450 |b 7 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jpcc.8b04222 |g p. acs.jpcc.8b04222 |0 PERI:(DE-600)2256522-X |n 34 |p 19481 – 19490 |t The journal of physical chemistry |v 122 |y 2018 |x 1932-7447 |
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