Electronic and Ionic conductivities are crucial factors that influence the electrode performance of chemical power sources.Lattice doping strategy is usually employed to improve the electrode properties.With respect to the selection of doping elements,although many classical chemical and crystal theories are taken into account,such as valence-bond theory,defect chemistry and crystallography,the practical results often deviate from our expectation.Therefore,a quantity amount of experiments is required to optimize the structure and properties of a target material.In this work,first principle calculation was employed to help the optimization of material composition by estimating the migration energy of electrons and ions based on energy minimization theory.As examples in material design for new electrode materials of SOFC,the activation energy (Ea) of oxygen ion migration in anode material SrTi1-xBxO3 with different B site elements was calculated,with which the optimized SrTi1-xBxO3 (B = Sc or In) with high ionic conductivity were recognized.Besides,the density functional theory was also used to estimate the band gap of anode materials,LaxSr1-xTiO3 and Sr2Mg1-xCoxMoO6 so as to forecast the electronic conductivity change with Aor B-site doping.In the field of oxygen permeation membrane,the calculation of Ea for oxygen ion migration from different environments was employed to understand the role of dopants in lattice.As an example in the field of lithium ion battery,the band gap variation of new anode material Li2CoTi3O8 with Ti-site deficiency was calculated with first principle calculation,and its excellent rate-capability was verified.The first principle calculation,thermodynamic calculation and other theories will play important roles in future material design and performance forecast of electrochemical devices.