In Silico Alkali Metals-Based Nanoclusters for Energy Storage: Density of States Studies Towards Modeling of Novel Rechargeable Batteries

Abstract

While lithium-ion batteries have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. With the pressure for renewable energy resources and the enchantingly digitalized current lifestyle, the need for batteries will augment. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. A comprehensive investigation on hydrogen grabbing by Li[SiO–GeO], Na[SiO–GeO] or K[SiO–GeO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G(d, p)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li[SiO–GeO]–2H₂, Na[SiO–GeO]–2H₂ or K[SiO–GeO]–2H₂. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of lithium, sodium or potassium over Si/Ge possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Si/Ge instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.