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Theoretical Aspects on Doped-Zirconia for Solid Oxide Fuel Cells:from structure to Conductivity

Chinese Journal of Chemical Physics 2021年第2期34卷 125-136,I0001页

作者： Shu-hui Guan Zhi-pan Liu Shanghai Academy of Agricultural Sciences Shanghai 201403China Collaborative Innovation Center of Chemistry for Energy Material Shanghai Key Laboratory of molecular Catalysis and Innovative MaterialsKey Laboratory of Computational Physical ScienceDepartment of ChemistryFudan UniversityShanghai 200438China

Solid oxide fuel cells(SOFCs)are regarded to be a key clean energy system to convert chemical energy(e.g.H_(2) and O_(2))into electrical energy with high efficiency,low carbon footprint,and fuel *** electrolyte,typically doped zirconia,is the"state of the heart"of the fuel cell technologies,determining the performance and the operating temperature of the overall *** stabilized zirconia(YSZ)have been widely used in SOFC due to its excellent oxide ion conductivity at high *** composition and temperature dependence of the conductivity has been hotly studied in experiment and,more recently,by theoretical *** characterization of the atomic structure for the mixed oxide system with different compositions is the key for elucidating the conductivity behavior,which,however,is of great challenge to both experiment and *** review presents recent theoretical progress on the structure and conductivity of YSZ *** compare different theoretical methods and their results,outlining the merits and deficiencies of the *** highlight the recent results achieved by using stochastic surface walking global optimization with global neural network potential(SSW-NN)method,which appear to agree with available experimental *** advent of machine-learning atomic simulation provides an affordable,efficient and accurate way to understand the complex material phenomena as encountered in solid *** future research directions for design better electrolytes are also discussed.

关键词： Solid oxide fuel cells Yttria stabilized zirconia Conductivity atomistic structure Theoretical aspects

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