Issues $\rightarrow$ Volume 27, Issue 2 (2026)

Nanoencapsulation of Transition Metals by Boron Nitride-Based Hybrid Material: Future Trends of Hydrogen Adsorption towards Energy Storage

MOLLAAMIN F. and MONAJJEMI M.

Kastamonu University, 37150 Kastamonu, Turkey

Received / final version: 30.01.2026 / 05.06.2026 Download PDF logo PDF

Abstract
We investigate the hydrogen storage increase through doping of Cr, Ni, Zn, Mo, Pd, and Cd on the boron nitride (BN) nanocage. Based on the nuclear quadrupole resonance (NQR) analysis, Ni and Pd with atomic charges of 0.2658 and 0.3266 C on the complexes of Ni@BN and Pd@BN, respectively, have shown a much greater tendency for H2 adsorption than other complexes. The results of nuclear magnetic resonance (NMR) spectroscopy have exhibited that the efficiency of electron admitting for implanting atoms on the [Cr, Ni, Zn, Mo, Pd, Cd]@BN through H2 adsorption can be ordered as Ni > Pd >> Cr > Mo ≈ Zn > Cd. Regarding thermodynamic properties, for hydrogen sites in H2 molecules, the consistencies of heteroclusters of decorated elements of Cr, Ni, Zn, Mo, Pd, and Cd can be brought up as Ni@BN > Pd@BN >> Cr@BN > Mo@BN ≈ Zn@BN > Cd@BN complexes. In addition, the hydrogen adsorption on transition metals doping BN heterocluster has been estimated through analysis of total density of states (TDOS), partial density of states (PDOS), overlap partial density of states (OPDOS) and localised orbital locator analysis (LOL). We claim that the transition metal-implanted BN can be used for designing novel materials for H2 adsorption and sensing applications.

Keywords: hydrogen storage, boron nitride nanocage, doping, DFT.

DOI: https://doi.org/10.15407/ufm.27.02.***

Citation: F. Mollaamin and M. Monajjemi, Nanoencapsulation of Transition Metals by Boron Nitride-Based Hybrid Material: Future Trends of Hydrogen Adsorption towards Energy Storage, Progress in Physics of Metals, 27, No. 2: ***–*** (2026)

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