First-Principles Calculations of Phase Stability, Electronic Structure, and Defect Properties of Perovskites for SOFC/SOEC Electrodes

Daniel Mutter (), Daniel F. Urban and Christian Elsässer
Additional contact information
Daniel Mutter: Fraunhofer IWM
Daniel F. Urban: Fraunhofer IWM
Christian Elsässer: Fraunhofer IWM

A chapter in High Performance Computing in Science and Engineering '19, 2021, pp 143-154 from Springer

Abstract: Abstract Solid oxide fuel cells (SOFC) and solid oxide electrolyzer cells (SOEC), which transform chemical into electrical energy and vice versa, have the potential to make a significant contribution to the efforts of overcoming present problems of the energy economy in the near future. An optimal functionality of these devices requires a high catalytic activity at the electrodes, which strongly depends on point defect concentrations and on the capability of the material to allow for fast charge transfer reactions. Promising anode materials regarding these requirements are perovskite compounds (ABO $$_3$$ 3 ), where the transition-metal ion on the B site can adopt different oxidation states by accepting and releasing electrons during the oxygen reactions at the SOEC/SOFC surfaces. For LaFeO $$_3$$ 3 , a typical representative of this material class, we present results regarding the phase stability and point defect formation energies derived by density functional theory GGA+U calculations. The influence of point defects on the electronic charge-carrier concentrations as a function of the oxygen partial pressure is studied and compared for the perovskite materials LaFeO $$_3$$ 3 , LaMnO $$_3$$ 3 and CaMnO $$_3$$ 3 . In addition to the scientific results, the performance of the DFT calculations applied for these studies on the ForHLR I computer cluster is reported.

Date: 2021
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-030-66792-4_10

Ordering information: This item can be ordered from
http://www.springer.com/9783030667924

DOI: 10.1007/978-3-030-66792-4_10

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().