Citation

Ahmad, Sohail and Lim, Thong Leng and Rahali, Seyfeddine and Abdullahi, Yusuf Zuntu (2026) Na-decorated B5N4 monolayer derived from Poly-merized Pyracyclene Graphyne for reversible hydrogen storage: DFT study. Journal of Physics and Chemistry of Solids, 219. p. 114011. ISSN 00223697

Text Na-decorated B5N4 monolayer derived from Poly-merized Pyracyclene Graphyne for reversible hydrogen storage_ DFT study - ScienceDirect.pdf - Published Version Restricted to Repository staff only Download (370kB)

Abstract

Recent advances in low-dimensional nanostructures have positioned the two-dimensional (2D) material as a leading candidate for hydrogen storage, primarily due to their high surface-to-volume ratios and tunable chemical environments. Here, first-principles density functional theory (DFT) calculations have been employed to evaluate the hydrogen storage performance of a multi-ringed Na-decorated B5N4 (B5N4(4Na)) structure. Structural optimization reveals that Na atoms strongly bind to the B5N4 surface with adsorption energy (Ea[jls-end-space/]) value of −2.61 eV, indicating stable anchoring and suppression of metal clustering. It is shown that the B5N4(4Na) structure significantly enhances the H2 adsorption properties by creating effective binding sites. As a results the B5N4(4Na) structure is capable of adsorbing up to 40 H2 molecules with Ea values in the range of −0.112 to −0.265 eV/H2, suitable for reversible H2 storage. Thermodynamic analysis demonstrates favorable adsorption–desorption behavior under practical operating conditions. The calculated gravimetric capacity of 6.44 wt% surpasses the U.S. Department of Energy (DOE) benchmark of 6.0 wt% for the year 2030. The results underscore the potential of B5N4(4Na) structure for efficient and reversible hydrogen storage applications.

Item Type:	Article
Uncontrolled Keywords:	Data mining, Density functional theory
Subjects:	Q Science > QC Physics > QC120-168.85 Descriptive and experimental mechanics
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Rosnani Abd Wahab
Date Deposited:	04 Sep 2026 06:47
Last Modified:	04 Sep 2026 06:48
URII:	http://shdl.mmu.edu.my/id/eprint/16726

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