SavedAdd your journal

Journals / Eurasian Journal of Biological and Chemical Sciences / 2026 / Volume: 9 Issue: 1

Computational investigation of hydrogen storage properties of several metal decorated aluminum-doped hexagonal boron nitride nanosheets

Çeşitli metallerle dekore edilmiş alüminyum katkılı altıgen bor nitrür nano levhaların hidrojen depolama özelliklerinin hesaplamalı incelenmesi

Berna Taclı(EGE UNIVERSITY, FACULTY OF SCIENCE, DEPARTMENT OF CHEMISTRY, DEPARTMENT OF PHYSICAL CHEMISTRY)
Armağan Kınal(EGE UNIVERSITY, FACULTY OF SCIENCE, DEPARTMENT OF CHEMISTRY, DEPARTMENT OF PHYSICAL CHEMISTRY)0000-0002-9747-4901
Pages
—
Publication Date
2026-06-28
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Overall, this study suggests that Al-hBN nanosheets, when combined with appropriate transition metal decoration, can serve as promising candidates for lightweight, stable, and recyclable hydrogen storage materials.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:: In this study, aluminum-doped structures (Al-hBN) of hexagonal boron nitride (B19N18) nanosheets were modified via single-atom decoration with alkali (Li+, Na+, K+), alkaline earth (Mg2+, Ca2+), and fourth-period transition metal cations (Sc3+, Ti4+, V3+, Cr2+, Mn7+, Fe3+, Co3+, Ni2+, Cu+, Cu2+, Zn2+) in order to evaluate their potential for hydrogen storage applications.
📊
Key Findings & Data:Density functional theory (DFT) calculations using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and def2-SVP basis set were performed to investigate structural stability, adsorption energies, and electronic properties.
💡
Conclusion & Impact:Overall, this study suggests that Al-hBN nanosheets, when combined with appropriate transition metal decoration, can serve as promising candidates for lightweight, stable, and recyclable hydrogen storage materials.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:hexagonal boron nitride nanosheets · aluminum-doped decoration · hydrogen storage

Abstract

: In this study, aluminum-doped structures (Al-hBN) of hexagonal boron nitride (B19N18) nanosheets were modified via single-atom decoration with alkali (Li+, Na+, K+), alkaline earth (Mg2+, Ca2+), and fourth-period transition metal cations (Sc3+, Ti4+, V3+, Cr2+, Mn7+, Fe3+, Co3+, Ni2+, Cu+, Cu2+, Zn2+) in order to evaluate their potential for hydrogen storage applications. Density functional theory (DFT) calculations using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and def2-SVP basis set were performed to investigate structural stability, adsorption energies, and electronic properties. Thermodynamic stability analyses revealed that all decorated systems exhibit negative total electronic and thermal enthalpy values, confirming their thermodynamic feasibility. Hydrogen adsorption features were assessed considering adsorption energies, bond lengths, and molecular orbital properties examined via frontier molecular orbital (FMO) analysis. Adsorption energies obtained for Sc3+, Fe3+, and Co3+ decorated Al-hBN surfaces are 0,42, 0,56, and 0,58 eV/H₂, respectively, which fall within the suggested optimal range (~0,2 to 0,6 eV/H₂) for reversible hydrogen adsorption at room temperature. In contrast, Li+, Na+, K+, Ca2+ and Zn2+ decorated systems show weak or thermodynamically unfavorable hydrogen adsorption due to positive Gibbs adsorption free energy values, short adsorption distances, and wide energy gaps. Overall, this study suggests that Al-hBN nanosheets, when combined with appropriate transition metal decoration, can serve as promising candidates for lightweight, stable, and recyclable hydrogen storage materials.

Özet

Bu çalışmada, hidrojen depolama uygulamaları açısından potansiyellerini değerlendirmek amacıyla altıgen (hekzagonal) bor nitrür (B19N18) nano levhaların alüminyum katkılı yapıları (Al-hBN); alkali (Li+, Na+, K+), toprak alkali (Mg2+, Ca2+) ve dördüncü periyot geçiş metali (Sc3+, Ti4+, V3+, Cr2+, Mn7+, Fe3+, Co3+, Ni2+, Cu+, Cu2+, Zn2+) katyonları ile tek atom dekorasyonu yoluyla modifiye edilmiştir. Yapısal kararlılık, adsorpsiyon enerjileri ve elektronik özellikleri incelemek için yoğunluk fonksiyoneli teorisi (DFT) hesaplamaları, Perdew–Burke–Ernzerhof (PBE) değiş-korelasyon fonksiyoneli ve def2-SVP baz seti kullanılarak gerçekleştirilmiştir. Termodinamik kararlılık analizleri, tüm dekorasyonlu sistemlerin negatif toplam elektronik ve termal entalpi değerleri sergileyerek termodinamik olarak kararlı yapıların oluştuğunu göstermektedir. Hidrojen adsorpsiyon özellikleri; adsorpsiyon enerjileri, bağ uzunlukları ve sınır moleküler orbital (FMO) analizi ile incelenen moleküler orbital özellikleri dikkate alınarak değerlendirilmiştir. Sc3+, Fe3+ ve Co3+ dekorasyonlu Al-hBN yüzeylerinde elde edilen adsorpsiyon enerjileri sırasıyla 0,42, 0,56 ve 0,58 eV/H2 olup, bu değerler hidrojenin oda sıcaklığında tersinir olarak adsorplanabilmesi için önerilen optimum aralık (~0,2 ila 0,6 eV/H2) içerisindedir. Buna karşın, Li+, Na+, K+, Ca2+ ve Zn2+ dekorasyonlu sistemlerde pozitif Gibbs adsorpsiyon serbest enerji değerleri, kısa adsorpsiyon mesafeleri ve geniş bant aralığı nedeniyle hidrojen adsorpsiyonunun zayıf veya termodinamik olarak elverişsiz olduğu belirlenmiştir. Bu bulgular, uygun metal dekorasyonu ile birleştirilen Al-hBN nano levhalarının, verimli, hafif ve geri dönüştürülebilir hidrojen depolama malzemeleri için umut verici adaylar olduğunu göstermektedir.

🔖

Cite This Article

Taclı, B., Kınal, A. (2026). Computational investigation of hydrogen storage properties of several metal decorated aluminum-doped hexagonal boron nitride nanosheets. Eurasian Journal of Biological and Chemical Sciences, Volume: 9 Issue: 1. https://doi.org/10.46239/ejbcs.1850233

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (22)

  1. Amerika Birleşik Devletleri Enerji Bakanlığı (DOE), Enerji Verimliliği ve Yenilenebilir Enerji Ofisi (EERE). 2025. Hydrogen storage. Erişim adresi: https://www.energy.gov/eere/fuelcells/hydrogen-storage
  2. Chopra NG, Luyken RJ, Cherrey K, Crespi VH, Cohen ML, Louie SG, Zettl A. 1995. Boron nitride nanotubes. Science. 269(5226):966–967.
  3. Friedlingstein P, Jones MW, O’Sullivan M, et al. 2025. Global carbon budget 2025. Earth Syst Sci Data. 17:965–1025.
  4. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. 2013. Gaussian 09, Revision D.01. Wallingford, CT: Gaussian Inc.
  5. Gao Y, Wu X, Zeng XC. 2014. Designs of fullerene-based frameworks for hydrogen storage. J Mater Chem A. 2:5910–5914.
  6. Huang J, Li D, Li R, Zhang Q, Chen T, Liu H, Liu G. 2019. An efficient metal-free phosphorus and oxygen co-doped g-C₃N₄ photocatalyst with enhanced visible-light photocatalytic activity for the degradation of fluoroquinolone antibiotics. Chem Eng J. 374:242–253.
  7. Kim YH, Zhao Y, Williamson A, Heben MJ, Zhang SB. 2006. Nondissociative adsorption of H₂ molecules in light-element-doped fullerenes. Phys Rev Lett. 96:016102.
  8. Kovalskii AM, Manakhov AM, Afanasev PA, Popov ZI, Matveev AT, Al Qasim AS. 2024. Hydrogen storage ability of hexagonal boron nitride. Front Mater. 11:1375977.
  9. Lei W, Zhang H, Wu Y, Zhang B, Liu D, Qin S, Liu Z, Liu L, Ma Y, Chen Y. 2014. Oxygen-doped boron nitride nanosheets with excellent performance in hydrogen storage. Nano Energy. 6:219–224.
  10. Li Y, Pu Z, Sun Q, Pan N. 2021. A review on novel activation strategy on carbonaceous materials with special morphology/texture for electrochemical storage. J Energy Chem. 60:572–590.
  11. Liu Z, He T, Jiang Q, Wang W, Tang J. 2022. A review of heteroatomic doped two-dimensional materials as electrocatalysts for hydrogen evolution reaction. Int J Hydrogen Energy. 47(29):29698–29719.
  12. Louis H, Charlie DE, Amodu IO, Benjamin I, Gber TE, Agwamba EC. 2022. Probing the reactions of thiourea (CH₄N₂S) with metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) anchored on fullerene surfaces (C₅₉X). ACS Omega. 7(39):35118–35135.
  13. Ma R, Bando Y, Zhu H, Sato T, Xu C, Wu D. 2002. Hydrogen uptake in boron nitride nanotubes at room temperature. J Am Chem Soc. 124(26):7672–7673.
  14. Meng S, Kaxiras E, Zhang Z. 2007. Metal-diboride nanotubes as high capacity hydrogen storage media. Nano Lett. 7:663–667.
  15. Mohammadi MD, Abbas F, Louis H, Mathias GE, Unimuke TO. 2022. Trapping of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ by a polyoxometalate compound. Comput Theor Chem. 1215:113826.
  16. Møller KT, Jensen TR, Akiba E, Li HW. 2017. Hydrogen—A sustainable energy carrier. Prog Nat Sci Mater Int. 27:34–40. Noura M, Rahdar A, Taimoory SM, Hayward JJ, Sadraei SI, Trant JF. 2020. A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage. Int J Hydrogen Energy. 45:15309–15318.
  17. Perdew JP, Burke K, Ernzerhof M. 1996. Generalized gradient approximation made simple. Phys Rev Lett. 77(18):3865–3868.
  18. Rubio A, Corkill JL, Cohen ML. 1994. Theory of graphitic boron nitride nanotubes. Phys Rev B. 49(7):5081–5084.
  19. Uluslararası Enerji Ajansı (IEA). 2025. Global Energy Review 2025 – CO₂ Emissions. Paris: IEA Publications. Erişim adresi: https://www.iea.org/reports/global-energy-review-2025
  20. Venkataramanan NS, Khazaei M, Sahara R, Mizuseki H, Kawazoe Y. 2009. First-principles study of hydrogen storage over Ni and Rh doped BN sheets. Chem Phys. 359:173–178.
  21. Weigend F, Ahlrichs R. 2005. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys Chem Chem Phys. 7(18):3297–3305.
  22. Zhang K, Feng Y, Wang F, Yang Z, Wang J. 2017. Two-dimensional hexagonal boron nitride (2D-hBN): synthesis, properties and applications. J Mater Chem C. 5(46):11992–12022.