Energy Conversion: Solid Oxide Fuel Cells: First-Principles Modeling of Elementary Processes

This chapter focuses on key solid oxide fuel cell (SOFC) topics, such as stable surface terminations, bulk and surface point defect formation and migration energetics, and in particular the mechanism of the oxygen incorporation surface reaction mainly based on the results of studies obtained in the authors' research groups. Other topics, such as the effect of strain on defect mobility and ab initio treatments of grain boundaries, are discussed on the basis of recent results from literature. Experimental studies are cited when necessary for the comparison with the theoretical findings. The chapter exemplarily illustrates the range and scope of contemporary methods based on density functional theory (DFT) methods in materials research. Finally, the authors present a brief discussion on transport in the electrolyte and fuel reduction at the anode. This edition first published 2013