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

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 $$ \gg $$ 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 $$ \gg $$ 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.