A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
Density functional theory calculations (DFT+U) were performed on a low doping Mn–Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn–doped CeO<sub>2</sub> solid solution with fluorite–t...
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| Autores principales: | , , , , |
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| Formato: | Articulo Preprint |
| Lenguaje: | Inglés |
| Publicado: |
2015
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/103101 https://www.sciencedirect.com/science/article/abs/pii/S0169433215023971 |
| Aporte de: |
| Sumario: | Density functional theory calculations (DFT+U) were performed on a low doping Mn–Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn–doped CeO<sub>2</sub> solid solution with fluorite–type structure, where Mn replaces Ce<sup>4+</sup> leading to an oxygen–deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce<sub>0.875</sub>Mn<sub>0.125</sub>O<sub>1.9375</sub>(111) surface. We also studied the effect of water adsorption and dissociation on phenol adsorption on this surface, and compared the predictions of DFT+U calculations with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements. The experimental results allowed us to both build a realistic model of the low doping Mn–Ce composite oxide and support the prediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70° with respect to the surface. |
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