First-principles Study on the Electronic,Optical and Thermodynamic Properties of LaxSr_(1-x)Co_(1-y)FeyO_(3-δ) (x/y =0.25,0.5,0.75) Perovskites(PPT)

摘要

1.The doped LaxSr_(1-x)Co_(1-y)FeyO_(3-δ) perovskite systems have shown high electronic and ionic conductivities,making them a promising cathode material in solid oxide fuel cells (SOFCs),oxygen permeable membranes and catalysts,and have recently attracted great attention in optical gas sensors operating under harsh environmental conditions.High temperature gas sensors are essential for industrial applications to improve energy efficiency and reduce toxic emissions.2.However,gas sensors operating at high temperatures encounter many challenging issues,such as thermal and long-term stability,sensitivity,reproducibility and selectivity.Sensing processes at such high temperatures are complicated and the corresponding mechanisms are not well understood.Hence,theoretical modeling could play a role to explore the sensing mechanisms and support experimental development of practical sensor devices.