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Abstract:

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 2 solid solution with fluorite-type structure, where Mn replaces Ce 4+ leading to an oxygen-deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce 0.875 Mn 0.125 O 1.9375 (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. © 2015 Published by Elsevier B.V.

Registro:

Documento: Artículo
Título:A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model
Autor:Díalessandro, O.; Pintos, D.G.; Juan, A.; Irigoyen, B.; Sambeth, J.
Filiación:CINDECA, Fac. Cs. Ex. UNLP, CCT, CONICET, Calle 47 Nro. 257, La Plata, 1900, Argentina
ITHES-UBA, Pabellón de Industrias, Buenos Aires, 1428, Argentina
Departamento de Física, IFISUR, UNS, Avda. Alem 1253, Bahía Blanca, 8000, Argentina
Palabras clave:CeO 2; DFT; DRIFTS; Phenol adsorption; Phenoxy; Adsorption; Binary alloys; Density functional theory; Fluorspar; Fourier transform infrared spectroscopy; Phenols; X ray diffraction; Adsorption of phenol; Dft + u calculations; Diffuse reflectance infrared fourier transform spectroscopies; DRIFTS; Oxygen deficient; Phenol adsorption; Phenoxy; Temperature-programmed reduction; Cerium oxide
Año:2015
Volumen:359
Página de inicio:14
Página de fin:20
DOI: http://dx.doi.org/10.1016/j.apsusc.2015.09.266
Título revista:Applied Surface Science
Título revista abreviado:Appl Surf Sci
ISSN:01694332
CODEN:ASUSE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v359_n_p14_Dialessandro

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Citas:

---------- APA ----------
Díalessandro, O., Pintos, D.G., Juan, A., Irigoyen, B. & Sambeth, J. (2015) . A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model. Applied Surface Science, 359, 14-20.
http://dx.doi.org/10.1016/j.apsusc.2015.09.266
---------- CHICAGO ----------
Díalessandro, O., Pintos, D.G., Juan, A., Irigoyen, B., Sambeth, J. "A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model" . Applied Surface Science 359 (2015) : 14-20.
http://dx.doi.org/10.1016/j.apsusc.2015.09.266
---------- MLA ----------
Díalessandro, O., Pintos, D.G., Juan, A., Irigoyen, B., Sambeth, J. "A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model" . Applied Surface Science, vol. 359, 2015, pp. 14-20.
http://dx.doi.org/10.1016/j.apsusc.2015.09.266
---------- VANCOUVER ----------
Díalessandro, O., Pintos, D.G., Juan, A., Irigoyen, B., Sambeth, J. A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model. Appl Surf Sci. 2015;359:14-20.
http://dx.doi.org/10.1016/j.apsusc.2015.09.266