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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Detalles Bibliográficos
Publicado:	2015
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:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v359_n_p14_Dialessandro http://hdl.handle.net/20.500.12110/paper_01694332_v359_n_p14_Dialessandro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_01694332_v359_n_p14_Dialessandro
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spelling	paper:paper_01694332_v359_n_p14_Dialessandro2023-06-08T15:18:22Z A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model 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. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v359_n_p14_Dialessandro 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 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.
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	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v359_n_p14_Dialessandro http://hdl.handle.net/20.500.12110/paper_01694332_v359_n_p14_Dialessandro
_version_	1768546440078950400

A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model

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