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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

In Silico Alkali Metals-Based Nanoclusters for Energy Storage: Density of States Studies Towards Modeling of Novel Rechargeable Batteries   
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Türkiye
Devamını Göster
Özet
Abstract: While 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, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. A comprehensive investigation on hydrogen grabbing by Li[SiO--GeO], Na[SiO--GeO] or K[SiO--GeO] 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 Li[SiO--GeO]--2H2, Na[SiO--GeO]--2H2 or K[SiO--GeO]--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 Si/Ge possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Si/Ge instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.
Anahtar Kelimeler
sodium or potassium battery | density of states | charge distribution | materials modeling | hydrogen adsorption | energy storage
Makale Türü Özgün Makale
Makale Alt Türü ESCI dergilerinde yayımlanan tam makale
Dergi Adı RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B
Dergi ISSN 1990-7931 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia
Makale Dili İngilizce
Basım Tarihi 06-2025
Cilt No 19
Sayı 3
Sayfalar 701 / 711
Doi Numarası 10.1134/S1990793125700320
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
In Silico Alkali Metals-Based Nanoclusters for Energy Storage: Density of States Studies Towards Modeling of Novel Rechargeable Batteries

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