Possible metal oxide cathode materials for Al-ion batteries: A first principle study

This study investigates various Aluminum (Al)-ion oxide cathode materials, considering their structural properties/stability, cell voltage, band gap analysis, and electrical/ion-diffusion rate-capability. The studied materials are AlMn2O4, 2 O 4 , AlMoO3, 3 , AlTiO2, 2 , AlV2O5, 2 O 5 , AlLiCo2O4, 2 O 4 , and AlCo2O4. 2 O 4 . The calculations are conducted using Density Functional Theory (DFT) methods, specifically Generalized Gradient Approximation (GGA) and GGA + U. We employ various noble approaches and techniques to assess the properties of the materials. The findings reveal structural stability after deintercalation of Al ion for all the considered structures. AlMn2O4 2 O 4 exhibits the highest stability due to its strong structural framework, while TiO2 2 is suspected for this property. Voltage estimation suggests higher possible voltages for AlCo2O4 2 O 4 and AlLiCo2O4 2 O 4 materials, despite not being experimentally examined. Calculated intrinsic-like and extrinsic-like band gaps demonstrate the highest conduction for AlCo2O4. 2 O 4 . Evaluation of rate-capability recognizes the highest electrical/ion-diffusion rate-capability for AlCo2O4 2 O 4 and AlLiCo2O4. 2 O 4 . Finally, this study introduces two new superior electrode materials for Al-ion batteries (AIBs), i.e. AlLiCo2O4 2 O 4 and AlCo2O4, 2 O 4 , with promising properties for future AIBs.