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Oxygen Anion Diffusion in Doped Ceria MxCe1-xO2-0.5x (M=Gd, Sm and Pr): A Molecular Dynamics Simulation Study

Published online by Cambridge University Press:  08 April 2019

Neetu Kumari Open the ORCID record for Neetu Kumari [Opens in a new window] ,
Uzma Anjum ,
M. Ali Haider  and
Suddhastawa Basu
Neetu Kumari
Affiliation:
Renewable Energy Centre (REC) Lab, Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi110016, India
Uzma Anjum
Affiliation:
Renewable Energy Centre (REC) Lab, Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi110016, India
M. Ali Haider*
Affiliation:
Renewable Energy Centre (REC) Lab, Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi110016, India
Suddhastawa Basu*
Affiliation:
Renewable Energy Centre (REC) Lab, Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi110016, India
*
*Corresponding Author, Email-id: haider@iitd.ac.in, sbasu@iitd.ac.in
*Corresponding Author, Email-id: haider@iitd.ac.in, sbasu@iitd.ac.in
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Abstract

Molecular dynamics simulations were utilized to determine the oxygen anion diffusivity in pure ceria (CeO2) and doped ceria MxCe1-xO2-0.5x (M=Gd, Sm and Pr) with varying level of dopant concentration from 5-30% (x = 0.05-0.3). Doping with Gd showed an improvement in oxygen anion diffusivity value by two order of magnitude (D = 4.67x10-8 cm2/s at 1173 K) as compared to the undoped ceria (D = 1.33x10-10 cm2/s at 1173 K). 10% of doping level was estimated as the optimum concentration of all the dopants at which all of the doped ceria materials showed maximum diffusivity of oxygen anion. Among the three dopants studied, Pr was observed to show maximum diffusivity of oxygen anion in the temperature range of 773-1173 K of simulations.

Keywords

dopantdiffusion
Type
Articles
Information
MRS Advances , Volume 4 , Issue 13: Energy-Transfer, Storage and Conversion , 2019 , pp. 783 - 792
Copyright
Copyright © Materials Research Society 2019 

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