| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Temperature Electrochemistry: An FMD Symposium Honoring Uday B. Pal
|
| Presentation Title |
The Effect of A-site Doping Elements and Concentrations on the Diffusivity and Ionic Conductivity of La2NiO4+δ Studied by Ab Initio Calculations |
| Author(s) |
Yu Zhong, Songge Yang |
| On-Site Speaker (Planned) |
Yu Zhong |
| Abstract Scope |
The Ruddlesden-Popper (r-p) oxides La2NiO4+δ are considered as promising electrode candidates in reversible solid oxide cells (r-SOCs) due to their excellent mixed ionic-electronic conducting properties. The present study systematically investigates the oxygen migration energy barrier, diffusion coefficient, and ionic conductivity of different A-site (i.e., Sr, Ca, and Ba) doped La2NiO4+δ using the ab initio approach. The results show that both ionic radius and concentration of doping elements significantly impact the oxygen migration barrier. The doping elements with smaller ionic radii give rise to a relatively lower oxygen migration barrier. Furthermore, increasing the concentration of dopants with smaller ionic radii further reduces the energy barrier. Conversely, a larger ionic radius of doping elements results in higher energy barriers. These findings highlight the importance of carefully selecting doping elements and concentrations to optimize the performance of LNO solid oxide fuel cells. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Energy Conversion and Storage, Ceramics |