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 2 solid solution with fluorite-type structure, where...

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Autores principales: Díalessandro, O., Pintos, D.G., Juan, A., Irigoyen, B., Sambeth, J.
Formato: JOUR
Materias:
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
Oxygen deficient
Temperature-programmed reduction
Cerium oxide
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01694332_v359_n_p14_Dialessandro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01694332_v359_n_p14_Dialessandro
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spelling todo:paper_01694332_v359_n_p14_Dialessandro2023-10-03T15:07:09Z A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model Díalessandro, O. Pintos, D.G. Juan, A. Irigoyen, B. Sambeth, J. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01694332_v359_n_p14_Dialessandro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
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
topic_facet 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
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 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.
format JOUR
author Díalessandro, O.
Pintos, D.G.
Juan, A.
Irigoyen, B.
Sambeth, J.
author_facet Díalessandro, O.
Pintos, D.G.
Juan, A.
Irigoyen, B.
Sambeth, J.
author_sort Díalessandro, O.
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
url http://hdl.handle.net/20.500.12110/paper_01694332_v359_n_p14_Dialessandro
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