Abstract
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, AlMoO3, AlTiO2, AlV2O5, AlLiCo2O4, and AlCo2O4. 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 exhibits the highest stability due to its strong structural framework, while TiO2 is suspected for this property. Voltage estimation suggests higher possible voltages for AlCo2O4 and AlLiCo2O4 materials, despite not being experimentally examined. Calculated intrinsic-like and extrinsic-like band gaps demonstrate the highest conduction for AlCo2O4. Evaluation of rate-capability recognizes the highest electrical/ion-diffusion rate-capability for AlCo2O4 and AlLiCo2O4. Finally, this study introduces two new superior electrode materials for Al-ion batteries (AIBs), i.e. AlLiCo2O4 and AlCo2O4, with promising properties for future AIBs.
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