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Abstract <p>As the incremental deficiency of Li resources, it is significant and instant to supersede Li with other earth-abundant elements for electrochemical energy storage devices. While lithium-ion batteries (LIBs) have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. Accordingly, Na/K-atom energy storage devices, including rechargeable batteries and ionic capacitors with similar energy storage mechanisms to Li-ion devices, have attracted widespread concerns due to the abundant reserves of Na/K and low cost. 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<sub>2</sub>[SnO–SiO], Na<sub>2</sub>[SnO–SiO] or K<sub>2</sub>[SnO–SiO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G (<i>d</i>,<i>p</i>)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li<sub>2</sub>[SnO–SiO]–2H<sub>2</sub>, Na<sub>2</sub>[SnO–SiO]–2H<sub>2</sub> or K<sub>2</sub>[SnO–SiO]–2H<sub>2</sub>. 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 Sn/ Si possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Sn/Si instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.</p>

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Comparison between Sodium or Potassium-Ion Batteries and Lithium-Ion Counterparts for Energy-Saving: A Physico-Chemical Study by Density Functional Theory

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • F. Mollaamin,
  • M. Monajjemi

摘要

Abstract

As the incremental deficiency of Li resources, it is significant and instant to supersede Li with other earth-abundant elements for electrochemical energy storage devices. While lithium-ion batteries (LIBs) have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. Accordingly, Na/K-atom energy storage devices, including rechargeable batteries and ionic capacitors with similar energy storage mechanisms to Li-ion devices, have attracted widespread concerns due to the abundant reserves of Na/K and low cost. 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 Li2[SnO–SiO], Na2[SnO–SiO] or K2[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 Li2[SnO–SiO]–2H2, Na2[SnO–SiO]–2H2 or K2[SnO–SiO]–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 Sn/ Si possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Sn/Si instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.