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

MOLLAAMIN, Fatemeh; MONAJJEMI, Majıd

doi:10.1134/S1990793125700319

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

Yazarlar (2)

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Russian Journal of Physical Chemistry B
Dergi ISSN	1990-7931 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	06-2025
Cilt / Sayı / Sayfa	19 / 3 / 688–700	DOI	10.1134/S1990793125700319

Özet

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.

Anahtar Kelimeler

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Scopus	4

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

Dergi Adı	Russian Journal of Physical Chemistry B
Yayıncı	Pleiades Publishing
Açık Erişim	Hayır
ISSN	1990-7931
E-ISSN	1990-7923
CiteScore	2,6
SJR	0,244
SNIP	0,763

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

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