Probing of Transition Metals Microencapsulation via Hybrid Boron Nitride Nanomaterial towards Optimal Performance of Energy Storage in Nanoelectronics Devices

An investigation gives insights into the nature of the transition metal (TM)–boron electronic interaction in boron-bearing intermetallics and its effects on surface hydrogen adsorption and energy storage activity. This article wants to investigate the hydrogen storage increase through doping of Cr, Ni, Zn, Mo, Pd, Cd on the boron nitride nanocage. Based on NQR analysis, nickel, and palladium with atomic charges of 0.2658 and 0.3266 C on the complexes of Ni@BN and Pd@BN, respectively, have shown much more tendency for H2 adsorption than other complexes. The results of 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, it was indicated that for hydrogen sites in H2 molecules, the consistencies of heteroclusters of decorated elements of Cr, Ni, Zn, Mo, Pd, 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 density of states analysis of total density of state (TDOS), partial density of states (PDOS), overlap partial density of states (OPDOS) and localized orbital locator analysis (LOL). Thus, the transition metal implanted BN can be used for designing novel materials for H2 adsorption and sensing applications. Strong hybridization between the d orbitals of TM and the sp orbitals of boron exists in a family of six TM–boron intermatallics (TM@B), and hydrogen atoms adsorb more weakly to the metal-terminated intermetallic surfaces than to the corresponding pure metal surfaces.