| With the pressure for renewable energy resources and the increasingly digitalized current lifestyle, the need for batteries will increase. Therefore, this article has evaluated promising alternative alkali metals for sodium-ion and potassium-ion batteries. A comprehensive investigation on hydrogen grabbing by Li2[SiO--SnO], Na2[SiO--SnO], or K2[SiO--SnO] was carried out using density functional theory (DFT). The values detect that with adding lithium, sodium and potassium, the negative atomic charge of oxygen atoms of O2, O3, O7--O12, O14, O15, O17, O18, O22--O27, O29, O30 in Li2[SiO-- SnO]--2H2, Na2[SiO--SnO]--2H2 or K2[SiO--SnO]--2H2 nanoclusters increases. The differences of charge density for these structures are measured as: ΔQLi2[SiO--SnO] = --0.002, ΔQNa2[SiO--SnO] = --0.009, and ΔQ K2[SiO--SnO] = --0.00. Therefore, the results have shown that the cluster of Na2 [SiO--SnO] and Li2 [SiO-- SnO] may have the highest electron-accepting ability owing to hydrogen grabbing. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li2[SiO--SnO]--2H2, Na2[SiO--SnO]--2H2, or K2[SiO--SnO]--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. The advantages of lithium, sodium, or potassium over Si/ Sn are that they possess higher electron and hole mobility, allowing lithium, sodium, or potassium instruments to operate at higher frequencies than Si/ Sn instruments. |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
