Energetics of proton transfer in alkali carbonates: a first principles calculation
Abstract
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.