Enhanced Power Stability for Proton Conducting Solid Oxides Fuel Cells [report]

Boris Merinov, William A. Goddard III, Sossina Haile, Adri van Duin, Peter Babilo, Sang Soo Han
2005 unpublished
In order to provide the basis for a rational approach to improving the performance of Y-doped BaZrO 3 electrolytes for proton conducting ceramic fuel cells, we carried out a series of coupled computational and experimental studies to arrive at a consensus view of the characteristics affecting the proton conductivity of these systems. The computational part of the project developed a practical first principles approach to predicting the proton mobility as a function of temperature and doping for
more » ... polycrystalline systems. This is a significant breakthrough representing the first time that first principles methods have been used to study diffusion across grain boundaries in such systems. The basis for this breakthrough was the development of the ReaxFF reactive force field that accurately describes the structure and energetics of Y-doped BaZrO 3 as the proton hops from site to site. The ReaxFF parameters are all derived from an extensive set of quantum mechanics calculations on various clusters, two dimensionally infinite slabs, and three dimensionally infinite periodic systems for combinations of metals, metal alloys, metal oxides, pure and Y-doped BaZrO 3 , including chemical reaction pathways and proton transport pathways, structures.
doi:10.2172/877384 fatcat:w2wjibtovjfpjepfn3qkcvloym