Issue 21, 2014

A combined DFT + U and Monte Carlo study on rare earth doped ceria

Abstract

We investigate the dopant distribution and its influence on the oxygen ion conductivity of ceria doped with rare earth oxides by combining density functional theory and Monte Carlo simulations. We calculate the association energies of dopant pairs, oxygen vacancy pairs and between dopant ions and oxygen vacancies by means of DFT + U including finite size corrections. The cation coordination numbers from ensuing Metropolis Monte Carlo simulations show remarkable agreement with experimental data. Combining Metropolis and Kinetic Monte Carlo simulations we find a distinct dependence of the ionic conductivity on the dopant distribution and predict long term degradation of electrolytes based on doped ceria.

Graphical abstract: A combined DFT + U and Monte Carlo study on rare earth doped ceria

Supplementary files

Article information

Article type
Paper
Submitted
14 11 2013
Accepted
20 1 2014
First published
20 1 2014

Phys. Chem. Chem. Phys., 2014,16, 9974-9986

A combined DFT + U and Monte Carlo study on rare earth doped ceria

S. Grieshammer, B. O. H. Grope, J. Koettgen and M. Martin, Phys. Chem. Chem. Phys., 2014, 16, 9974 DOI: 10.1039/C3CP54811B

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