CINDECA   05422
CENTRO DE INVESTIGACION Y DESARROLLO EN CIENCIAS APLICADAS "DR. JORGE J. RONCO"
Unidad Ejecutora - UE
artículos
Título:
A DFT study of phenol adsorption on a low doping Mn?Ce composite oxide model
Autor/es:
D┬┤ALESSANDRO ORIANA; GARCIA PINTOS DELFINA; BEATRIZ IRIGOYEN; JUAN, ALFREDO; JORGE ENRIQUE SAMBETH
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2015 vol. 359 p. 14 - 14
ISSN:
0169-4332
Resumen:
Density functional theory calculations (DFT+U) were performed on a low dopingMn?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+ leadingto an oxygen?deficient bulk structure. Then, we modeled the adsorption of phenol onthe bare Ce0.875Mn0.125O1.9375(111) surface. We also studied the effect of wateradsorption and dissociation on phenol adsorption on this surface, and compared thepredictions of DFT+U calculations with diffuse reflectance infrared Fourier transformspectroscopy (DRIFTS) measurements. The experimental results allowed us to bothbuild a realistic model of the low doping Mn?Ce composite oxide and support theprediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70┬░with respect to the surface.
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