Low oxide ion conductivity in perovskite-type transition metal oxides is one of the major problems with solid oxide fuel cells (SOFCs). Here, simple quantum mechanical analyses of LaMO3 (M = Cr, Mn, Fe, Co) materials provide new insights into what drives the relative ease of formation of oxygen vacancies, which is a prerequisite for and predictor of oxide ion bulk diffusion. From our results, we derive design principles based on easily measurable or computable properties to improve SOFC cathode materials.
All Science Journal Classification (ASJC) codes
- Environmental Chemistry
- Renewable Energy, Sustainability and the Environment
- Nuclear Energy and Engineering