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 (SCOPUS dergilerinde yayınlanan tam makale)
Dergi Adı Russian Journal of Physical Chemistry B
Dergi ISSN 1990-7931 Dergi Bilgileri (2025)
Makale Dili İngilizce Basım Tarihi 01-2025
Cilt / Sayı / Sayfa 19 / 1 / 1–20 DOI 10.1134/S1990793124701501
UAK Araştırma Alanları
Özet
Abstract: 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: Ni > Pd Cr > Mo ≈ Zn > Cd. Regarding thermodynamic properties, it has been indicated that for a given number of hydrogen donor sites in H2 molecules, the stabilities of complexes owing to doping atoms of Cr, Ni, Zn, Mo, Pd, Cd can be considered as: Ni–BNNc > Pd–BNNc Cr–BNNc > Mo–BNNc ≈ Zn–BNNc > Cd–BNNc complexes. Our findings prepare important visions into the potential of employing (Cr, Ni, Zn, Mo, Pd, Cd)–BNNc nanocages in hydrogen-based energy-storage approaches. Thus, the transition metal doped BNNc can be used for designing novel materials for H2 adsorption and sensing applications.
Anahtar Kelimeler
BNNc | DFT | doping | hydrogen storage | nanomaterial
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 4
Scopus 5
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

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İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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