Alkali Metals Doped on Tin-Silicon and Germanium-Silicon Oxides for Energy Storage in Hybrid Biofuel Cells: A First-Principles Study

Abstract

Today, it is crucial to distinguish the potential of hydrogen technologies and bring up all perspectives of their performance, from technological progresses to economic and social effects. So long as Li-ion batteries have their difficulties, the demand to improve beyond lithium batteries goes beyond the issues of sustainability and safety. 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 LiNa[GeO-SiO], LiK[GeO-SiO], LiNa[SnO-SiO], and LiK[SnO-SiO] 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 LiNa[GeO-SiO]-2H(2), LiK[GeO-SiO]-2H(2), LiNa[SnO-SiO]-2H(2), and LiK[SnO-SiO]-2H(2). 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 Ge,Sn/Si possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Ge,Sn/Si instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.