Solid oxide fuel cells (SOFCs) have many advantages including relatively high efficiency, the ability to use a variety of fuels, and relatively low production cost. However the high operating temperature of SOFCs restricts their commercial appeal. This problem could be alleviated through the development of proton-conducting solid oxide fuel cells (PC-SOFCs), in which the electrolyte conducts relatively small protons instead of oxygen anions. To enable the discovery of new electrolytes for PC-SOFCs, we will present a model for rapidly screening tens of thousands of candidate materials to identify the materials (or classes of materials) that are most likely to exhibit high proton mobility.We will discuss the performance of our model on known oxide materials and common crystal structures and compare the results with those obtained from density functional theory. This discussion will mainly focus on the diffusion pathways inside the bulk material and the performance of our model.

Rapid screening to identify new proton-conducting electrolytes

251st National Meeting (2016)

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