DFT Investigations on Sintering behavior of Gadolinia-Doped Ceria with Lithium Oxide additives

A full dense Gadolinia-Doped Ceria (GDC) electrolyte with fine grains fabricated at low temperature is significant both to the performance optimization and cost effective of intermediate temperature solid oxide fuel cells (IT-SOFC). Calculated by density functional theory (DFT), it's found that the Li+ doped CeO2 crystal cell can reduce the oxygen vacancy formation energy about 0.2 eV and therefore promote the system ionic conductivity, when a Ce4O8 cell absence of one oxygen ion, the cubic crystal system is converted to the monoclinic system and so the CeO2 crystal cell become unstable. Furthermore, lithium oxide easily formed a thin layer on the surface of cerium oxides, which could help the CeO2 unit to rearrange and transport.