期刊
APPLIED SURFACE SCIENCE
卷 359, 期 -, 页码 14-20出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2015.09.266
关键词
Phenol adsorption; DRIFTS; Phenoxy; DFT; CeO2
类别
资金
- Universidad de Buenos Aires [UBACyT-20020110200044]
- SGCyT-Universidad Nacional del Sur
- Universidad Nacional de La Plata
- CONICET [PIP 942]
- ANPCyT [PICT 2011-1312, 2014-1351]
- CIC-Pcia de Buenos Aires
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 CeO2 solid solution with fluorite-type structure, where Mn replaces Ce4+ leading to an oxygen-deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce0.875Mn0.125O1.9375(1 1 1) 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. (C) 2015 Published by Elsevier B.V.
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