Recent development of dual-phase ceramic-carbonate composite electrolytes for intermediate-temperature solid oxide fuel cells (SOFCs) has prompted a pressing question as to whether H+ can transfer in molten carbonates and play a role in the enhanced ionic conductivity and improved SOFC performance. In the present study, we use a first principles approach to examine the energetics of H+-transfer in CO32-, Li2CO3 crystals and (Li2CO3)(8) clusters. The results indicate that H+-transfer in solid carbonates is difficult, but very facile in a (Li2CO3)(8) cluster, a surrogate of molten carbonates.
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