Association of defects in doped non-stoichiometric ceria from first principles

Physical Chemistry Chemical Physics : PCCP
Steffen GrieshammerManfred Martin

Abstract

We investigate the interaction and distribution of defects in doped non-stoichometric ceria Ce1-xRExO2-x/2-δ (with RE = Lu, Y, Gd, Sm, Nd, and La) by combining DFT+U calculations and Monte Carlo simulations. The concentrated solution of defects in ceria is described by the pair interactions of dopant ions, oxygen vacancies, and small polarons. The calculated interaction energies for polarons and oxygen vacancies are in agreement with experimental results and previously reported calculations. Simulations reveal that in thermodynamic equilibrium the configurational energy decreases with increasing non-stoichiometry as well as increasing dopant fraction similar to the observed behavior of the enthalpy of reduction in experiments. This effect is attributed to the attractive interaction of oxygen vacancies with polarons and dopant ions.

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Feb 25, 2011·Physical Chemistry Chemical Physics : PCCP·Arif IsmailTom K Woo
Jul 25, 2012·Physical Chemistry Chemical Physics : PCCP·Dario MarrocchelliBilge Yildiz
Aug 21, 2013·Physical Chemistry Chemical Physics : PCCP·Steffen GrieshammerManfred Martin
Jan 31, 2014·Physical Chemistry Chemical Physics : PCCP·Steffen GrieshammerManfred Martin

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Citations

Oct 31, 2017·Physical Chemistry Chemical Physics : PCCP·S Grieshammer, M Martin
Apr 26, 2016·Physical Chemistry Chemical Physics : PCCP·M AlaydrusH Kasai
Sep 28, 2017·Physical Chemistry Chemical Physics : PCCP·Pjotrs A ŽgunsNatalia V Skorodumova
Jul 22, 2018·Physical Chemistry Chemical Physics : PCCP·Steffen Grieshammer
Apr 22, 2021·Physical Chemistry Chemical Physics : PCCP·Steffen Grieshammer

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