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Oxygen diffusion in ceria doped with rare-earth elements

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Abstract

We examine the effects of the dopant type and the dopant distribution on the ion diffusion in ceria doped with rare-earth elements (Pr, Nd, Pm, Sm, Eu, and Gd). Diffusion is simulated by means of a Kinetic Monte Carlo method using input transition rates derived from diffusion barriers calculated in the framework of density functional theory (DFT). Based on diffusion simulations, we discuss the characteristics of the dopants in terms of the diffusion barriers, and study oxygen ion trajectories for different dopants and distributions. Our simulations show a trend of increasing ion diffusivity with increasing atomic number for all distributions.

Graphical abstract: Oxygen diffusion in ceria doped with rare-earth elements

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Publication details

The article was received on 20 Sep 2016, accepted on 18 Apr 2017 and first published on 12 May 2017


Article type: Paper
DOI: 10.1039/C6CP06460D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Oxygen diffusion in ceria doped with rare-earth elements

    J. O. Nilsson, M. Leetmaa, O. Yu. Vekilova, S. I. Simak and N. V. Skorodumova, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C6CP06460D

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