Molecular Structure Study of Decorated Boron Nitride Systems with Transition Metals (Cr, Ni, Zn, Mo, Pd, Cd) for Boosting Hydrogen Sorption: Nanomaterials Insight into Battery Technology
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 | 01-2025 |
| Cilt / Sayı / Sayfa | 19 / 1 / 1–20 | DOI | 10.1134/S1990793124701501 |
| Makale Linki | https://link.springer.com/article/10.1134/S1990793124701501 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| This article wants to investigate the hydrogen storage increase through doping of the first and the second row of transition metals including Cr, Ni, Zn, Mo, Pd, Cd on the boron nitride nanocage (BNNc) has been investigated using density functional theory. The partial density of states (PDOS) can evaluate a determined charge assembly between hydrogen molecules and (Cr, Ni, Zn, Mo, Pd, Cd) → BNNc which indicates the competition among dominant complexes of transitions metals. Based on NQR analysis, nickel, and palladium with atomic charges of 0.2658 and 0.3266 coulomb on the complexes of Ni–BNNc and Pd–BNNc, respectively, have shown much more tendency for H2 adsorption than other complexes. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the (Cr, Ni, Zn, Mo, Pd, Cd)–BNNc through H2 adsorption can be ordered as … |
| Anahtar Kelimeler |
| BNNc | DFT | doping | hydrogen storage | nanomaterial |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 4 |
| Google Scholar | 5 |