Piskunov, Sergei; Jacob, Timo; Spohr, Eckhard:
Oxygen adsorption at La1−xSrxMnO3(001) surfaces : predictions from first prin- ciples
2011
In: Physical Review B: Condensed matter and materials physics, Jg. 83 (2011), Heft 7, S. 073402
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Fakultät für Chemie
Titel:
Oxygen adsorption at La1−xSrxMnO3(001) surfaces : predictions from first prin- ciples
Autor(in):
Piskunov, Sergei; Jacob, Timo; Spohr, Eckhard im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen
Erscheinungsjahr:
2011
Erschienen in:
Physical Review B: Condensed matter and materials physics, Jg. 83 (2011), Heft 7, S. 073402
ISSN:
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DOI:
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Abstract:

The interaction of atomic and molecular oxygen with MnO2- and La(Sr)O-terminated (001) surfaces of Sr-doped LaMnO3 has been studied using the B3LYP hybrid exchange-correlation functional within the framework of density functional theory (DFT). Using the obtained binding energies in conjunction with the ab initio thermodynamics we predict that adsorbed O atoms stabilize the surface of an LSM cathode at typical SOFC working conditions (T=1100 K, pO2=0.2 p0). The most favorable oxygen adsorption sites have been found to be atop surface Mn atoms on the MnO2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(001) surface. An O2 molecule adsorbed at a hollow position of the La(Sr)O-terminated surface is readily dissociated, which adds a substantial contribution to the ionic transport at the LSM surface.