Investigation of structural and electrical properties of electrolyte LaGaO₃ for solid oxide fuel cell

Electrochemical devices such as solid oxide fuel cells (SOFCs) allow the direct transformation of fuel's chemical energy into electrical power. Even though YSZ electrolyte-based conventional SOFCs are widely used in both laboratories and on a commercial scale, developing alternative ion-conducting electrolytes is crucial for enhancing SOFC performance at lower operating temperatures. In this work, we conducted a thorough computational analysis on the characteristics of Sr- and Mg-doped superior oxide ion conductors.

We have used the DFT technique to examine the system's electrical and structural characteristics and the impact of doping. The GII value and LaGaO₃ formation energy are used to investigate thermodynamical and structural stability, respectively. Theoretical investigations are validated against data to ensure the accuracy of the computational model. The research shows that the properties of Sr- and Mg-doped LaGaO₃ have changed in a desirable way. This DFT study sheds light on the underlying mechanisms that affect the structural and electronic properties of LaGaO₃ electrolytes and offers a thorough investigation of the synergistic effects of strontium and magnesium co-doping. The knowledge acquired is critical for the logical design and development of more stable and efficient solid oxide fuel cells.