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: D'Alessandro, Oriana, García Pintos, Delfina, Juan, Alfredo, Irigoyen, Beatriz, Sambeth, Jorge Enrique
Formato: Articulo Preprint
Lenguaje:Inglés
Publicado: 2015
Materias:
Ciencias Exactas
Química
Phenol Adsorption
DRIFTS
Phenoxy
DFT
CeO2
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/103101
https://www.sciencedirect.com/science/article/abs/pii/S0169433215023971
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SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-103101
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Phenol Adsorption
DRIFTS
Phenoxy
DFT
CeO2
spellingShingle Ciencias Exactas
Química
Phenol Adsorption
DRIFTS
Phenoxy
DFT
CeO2
D'Alessandro, Oriana
García Pintos, Delfina
Juan, Alfredo
Irigoyen, Beatriz
Sambeth, Jorge Enrique
A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
topic_facet Ciencias Exactas
Química
Phenol Adsorption
DRIFTS
Phenoxy
DFT
CeO2
description 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.
format Articulo
Preprint
author D'Alessandro, Oriana
García Pintos, Delfina
Juan, Alfredo
Irigoyen, Beatriz
Sambeth, Jorge Enrique
author_facet D'Alessandro, Oriana
García Pintos, Delfina
Juan, Alfredo
Irigoyen, Beatriz
Sambeth, Jorge Enrique
author_sort D'Alessandro, Oriana
title A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
title_short A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
title_full A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
title_fullStr A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
title_full_unstemmed A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
title_sort dft study of phenol adsorption on a low doping mn–ce composite oxide model
publishDate 2015
url http://sedici.unlp.edu.ar/handle/10915/103101
https://www.sciencedirect.com/science/article/abs/pii/S0169433215023971
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