Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

The rising costs of lithium and other versatile metals which are of electrochemical importance have sprouted concerns in the electrochemical world. Sodium and sodium-ion batteries have been found to re-emerged as a candidate for medium- and large-scale stationary energy storages. This is due to the elevated involvement in renewable energy sources that provide intermittent power which needs to be load leveled. In view of this reality, the electronic structure investigations and the electrochemical mechanistic performances of Al12N12, Mg12O12, Ca12O12, and C23N nanocages as potential energy storage materials are reported herein based on density functional theory (DFT) calculations at the M06-2X/6-311 + G(d,p) level of theory. From electronic properties, Na@C23N was observed to have the higher energy gap of 4.06 eV, meanwhile Na@Mg12O12 had the least energy gap of 2.60 eV, indicating higher stability and reactivity of the system compared to its counterpart. The higher electron density was observed from Na@Al12N12 having 0.30 a.u. From the electrochemical studies, Na+@C23N had the higher Gibbs free energy (Delta G(cell)) of - 159.63 kcal/mol which conformed with the reactivity index of the system. The higher V-cell value of 6.92 V was observed from Na+@C23N system. The mechanistic studies provided herein indicated that the modeled systems specifically Na+@C23N are promising anode material for sodium-ion battery application.

Automated summary

The rising costs of versatile metals have brought concerns in the electrochemical world, leading to the rediscovery of sodium and sodium-ion batteries as potential candidates for large-scale energy storage. By investigating the electronic structure and electrochemical performance, it has been found that Na+@C23N shows promising characteristics as an anode material for sodium-ion batteries.