Divulge of Hydrogen Energy Storage by Manganese Doped Nitrogen Nanocomposites of Aluminum, Gallium or Indium Nitrides: A First-Principles Study
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 | ||
| 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 | 04-2025 |
| Cilt / Sayı / Sayfa | 19 / 2 / 319–335 | DOI | 10.1134/S199079312570006X |
| Makale Linki | https://link.springer.com/article/10.1134/S199079312570006X | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| This work studied the Mn dopant layer gallium nitride (GaN) and addressed the suitability of Mn-doping as a means to potentially produce a semiconductor material system in GN derivatives. A comprehensive investigation on hydrogen grabbing by heteroclusters of Mn-doped GaN, AlGaN, InGaN was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G(d, p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to manganese binding induced non-spherical distribution of Mn@GaN, Mn@AlGaN or Mn@InGaN heteroclusters. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for GaN and its alloys. A vaster jointed area engaged by an isosurface map for Mn doping GaN, AlGaN, InGaN towards formation of nanocomposites of Mn@GaN–H, Mn@AlGaN … |
| Anahtar Kelimeler |
| aluminum gallium nitride | energy storage | first-principles study | hydrogen adsorption | indium gallium nitride | semiconductor |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 3 |
| Google Scholar | 4 |