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...

Descripción completa

Guardado en:
Detalles Bibliográficos
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Ejemplares similares