Issue 40, 2010
From the journal:

Physical Chemistry Chemical Physics

Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study†

James Hooper,a   Arif Ismail,a   Javier B. Giorgi*a  and  Tom K. Woo*a  

* Corresponding authors

a Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario, Canada
E-mail: jgiorgi@uottawa.ca, twoo@uottawa.ca

Abstract

Classical force field simulations and genetic algorithms are used to navigate low-energy configurations of samarium-doped ceria (SDC) at a number of concentrations, up to 20% SDC, such that the experimentally observed peak in ionic conductivity is mapped out in its entirety and fresh insight into samarium's role is reported.

Graphical abstract: Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study

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Article information

DOI
https://doi.org/10.1039/C0CP00863J
Article type
Communication
Submitted
11 Jun 2010
Accepted
18 Aug 2010
First published
08 Sep 2010

Phys. Chem. Chem. Phys., 2010,12, 12969-12972

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Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study

J. Hooper, A. Ismail, J. B. Giorgi and T. K. Woo, Phys. Chem. Chem. Phys., 2010, 12, 12969 DOI: 10.1039/C0CP00863J

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