Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.

Abstract

In the present work, we investigated the adsorption mechanism of natural sodium (Na), potassium (K), and lithium (Li) atoms and their respective ion on two nanostructures: boron-nitride nanotubes (BNNTs) and beryllium-oxide nanotubes (BeONTs). The main goal of this research is to calculate the gain voltage for Na, K, and Li ionic batteries. Density function theory (DFT) calculations indicated that the adsorption energy between Na + is higher than that of the other cations, and this is particularly clear in the BeONT. Furthermore, gain voltage calculations showed that BNNTs generate a higher potential than BeONTs, with the most significant difference observed in BNNT/Na + . This research provides theoretical insights into the potential uses of these nanostructures as anodes in Na, K, and Li-ion batteries. Density function theory used to compute the ground state properties for BeONT and BNNT with and without selected atoms and their ions (Li, K, and Na). B3LYP used for exchange correlation between electrons and ions, and 6-31G* basis set used for all atoms and ions. Gauss Sum 2.2 software used for estimate the density of state (DOS) for all structure under investigation.