Abstract
Simple perovskite structured electrode materials of the series (LaxSr1-xCoO3- δ) are commonly utilised for high-temperature solid-state electrochemical cells and Li-air batteries with some limitations observed on prolong operations due to the structural instability associated with the segregation of strontium ions. In order to overcome this structural incompatibility, doping of heterovalent dopant at the B-site is proposed which could possibly improve upon the stability by controlling the segregation of surface cations. In addition, the doped structure is likely to provide faster oxygen anion transport through the vacancies in the structure, thereby improving its electrochemical performance. Herein, oxygen anion diffusion in pure La0.7Sr0.3CoO3-- δ (LSC) and Nb-doped La0.7Sr0.3Co0.95Nb0.05O3- δ (LCSN) perovskite structure is calculated using molecular dynamics (MD) simulations. Self diffusion coefficient of oxygen ions in the LSCN structure is observed to increase by an order of magnitude (1.356×10-8 cm2/s) on Nb doping as compared to the undoped LSC structure (6.499×10-9 cm2/s) at 1073 K. On varying the Nb concentration from 0.05 to 0.15 and optimum Nb concentration is estimated to be 0.05 corresponding to a maximum oxygen anion diffusivity in the structure (1.356×10-8 cm2/s) at 1073 K.
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