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 nov. 2013
Accepted
20 ene. 2014
First published
20 ene. 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements