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H-Adsorption by Alkali Metal Ions (Li, Na, K) Doped on SiO-SnO towards Battery Technologies and Clean Energy: A DFT Study

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Abstract:

As 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, sodium and potassium have been evaluated as the promising alternative alkali metals in the 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) computations at the Coulomb-attenuating method–Becke, 3-parameter, Lee-Yang-Parr with Dispersion–corrected (CAM–B3LYP–D3/6–311+G (d,p)) level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of charge density differences (CDD), total density of states (TDOS), overlap Population density of state (OPDOS) and localized orbital locator (LOL) for nanocluster 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 process. As the advantage of lithium, sodium or potassium over Si/ Sn receives its higher electron and hole motion, allowing lithium, sodium or potassium instrument to operate at higher frequencies than Si/ Sn instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.

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Periodical:

Materials Science Forum (Volume 1169)

Pages:

15-28

DOI:

https://doi.org/10.4028/p-ohx4R2

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Online since:

November 2025

Authors:

Fatemeh Mollaamin*, Majid Monajjemi

Keywords:

Charge Distribution, Density of States, Energy Storage, Hydrogen Adsorption, Materials Modeling, Potassium Battery, Sodium Battery

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© 2025 Trans Tech Publications Ltd. All Rights Reserved

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