Redox behavior of a low-doped Pr-CeO 2 (111) surface. A DFT+U study

In this work, we investigated the redox behavior (donation and replenishing of oxygen) of a low praseodymium (Pr)-doped CeO 2 (111) surface. We considered a 3.7 at.% Pr doping and performed density functional calculations using the GGA formalism with the ‘U’ correction on Ce(4f) and Pr(4f) orbitals....

Descripción completa

Detalles Bibliográficos
Autores principales: Milberg, B., Juan, A., Irigoyen, B.
Formato: JOUR
Materias:
DFT+U
Dioxygen radicals
Pr-doped CeO 2
Redox capacity
Cerium oxide
Doping (additives)
Molecules
Oxygen
Oxygen vacancies
Positive ions
Anionic vacancies
Catalytic performance
Dft + u
Dioxygens
Doped CeO2
Excess electrons
Molecular adsorption
Praseodymium compounds
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01694332_v401_n_p206_Milberg
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Ejemplares similares