In:
ECS Transactions, The Electrochemical Society, Vol. 57, No. 1 ( 2013-10-06), p. 2405-2410
Kurzfassung:
We present a defect chemical treatment of ceria, CeO 2- δ¸ based on formation energies of point defects which we calculated using density functional theory within the GGA+U approximation. All possible defect charge states are considered. In addition we consider polarons, associates of polarons with oxygen vacancies and vacancy-vacancy repulsion. Using the above ab initio data we calculate KrögerVink diagrams and compare them to experimental data.
Materialart:
Online-Ressource
ISSN:
1938-5862
,
1938-6737
DOI:
10.1149/05701.2405ecst
Sprache:
Unbekannt
Verlag:
The Electrochemical Society
Publikationsdatum:
2013