|About this Abstract
||MS&T22: Materials Science & Technology
||Energy Materials for Sustainable Development
||Ab Initio Modeling of Ionic and Electronic Conductivity of La2NiO4+δ Cathode Material for Solid Oxide Fuel Cell
||Songge Yang, Yu Zhong
|On-Site Speaker (Planned)
La2NiO4+δ exhibits a relatively high oxygen diffusivity and surface reaction activity, compatible thermal expansion coefficient with solid electrolyte and oxygen over-stoichiometry enabling the transportation of oxygen ions. The atomistic simulation technique provides detailed information concerning the diffusion mechanisms of the materials. The aim of the present study is to predict the oxygen diffusion mechanism and activation energy of migration of oxygen ions in tetragonal La2NiO4+δ through the ab initio approach. The nudged elastic band (NEB) method is adopted for the prediction of the diffusion coefficient and ionic conductivity. Additionally, the electronic conductivity of the La2NiO4+δ is predicted based on the Boltzmann transport theory. Finally, the comparisons between ab initio and experimental data are included and discussed.