Modelling and Characterization of Silicon and Germanium Oxides as Nano-Hybrid Materials for Hydrogen Storage in Cell Batteries: a First-Principle Study
Yazarlar (4)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
S. Mohammadi
Islamic Azad University, Central Tehran Branch, İran
Islamic Azad University, Central Tehran Branch, İran
S. Shahriari
Islamic Azad University, Central Tehran Branch, İran
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 | ||
| 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 | 01-2025 |
| Cilt / Sayı / Sayfa | 19 / 1 / 217–235 | DOI | 10.1134/S1990793124701677 |
| Makale Linki | https://link.springer.com/article/10.1134/S1990793124701677 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| As applied materials for energy storage, Si5O10–Ge5O10 can attract considerable attention in materials science. A comprehensive investigation on hydrogen grabbing by Si5O10–Ge5O10 was carried out including using density functional theory computations at the CAM–B3LYP–D3/6-311+G(d, p) level of theory. The data represents that if silicon elements are replaced by germanium, the H-grabbing energy will be ameliorated. Electromagnetic and thermodynamic properties of Si5O10, Ge5O10 and Si5O10–Ge5O10 nanoclusters have been evaluated. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of charge density differences, total density of states and electron localization function for hydrated nanoclusters of H–Si5O10, H–Ge5O10 and H–Si5O10–Ge5O10–H. The fluctuation in charge density values demonstrates that the electronic densities were mainly located … |
| Anahtar Kelimeler |
| DFT | Si5O10–Ge5O10, hydrogen storage, nanomaterial |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 4 |
| Scopus | 3 |
| Google Scholar | 2 |