The Langmuir adsorption model of some organic inhibitors containing benzotriazole (BTA), 8- hydroxyquinoline (8-HQ), and 2-mercaptobenzothiazole (2-MBT) onto the Al-X (X=Mg, Ga, Si) alloy surface.The ONIOM method has been accomplished with a three-layered step of high level of DFT method using EPR-III, 6-31+G (d,p) and LANL2DZ basis sets. NMR spectroscopy has indeed concentrated on the Al shielding in the intra-atomic interaction with Mg, Ga and Si and meanwhile interatomic interaction with other atoms in BTA, 8-HQ, and 2-MBT compounds. Aluminum-silicon binary alloy with highest changes in the shielding tensors of NMR spectrum produced by intra-atomic interaction directs us to the most penetration in the neighbor atoms created by interatomic reaction. IR computations based on comparing the amounts has exhibited that 2-MBT with high stability based on its active zone of sulfur atoms and high molecular size shows high corrosive inhibition as 2-MBT →Al-Ga>Al-Mg ≈ Al-Si. Furthermore, BTA with nitrogen atom and 8-HQ with oxygen atom can coat the Al-X (X=Mg/Ga/Si) alloys surface through Langmuir adsorption as BTA →Al-Ga>Al-Mg ≈ Al-Si, and 8-HQ →Al-Ga>Al-Mg ≈ Al-Si, respectively. Moreover, it has been observed that the inhibition yield is ordered as: Al-Ga> Al-Mg ≈ Al-Si.

This work proposes that metallic, nonmetallic, metalloid as a semiconductor can be examined through doping on the pristine boron nitride nanocell (B₅N₁₀_NC) for ameliorating the adsorption potential of the nanosurface towards designing the energy storage device. Hydrogen adsorption by using X (X=Al, C, Si)-doped B₅N₁₀_NC have been investigated using density functional theory. The partial density of states can evaluate a determined charge assembly between hydrogen molecules and X–B₄N₁₀_NC which indicates the competition among dominant complexes of metallic (Al), nonmetallic (C), metalloid/semiconductor (Si). Based on nuclear quadrupole resonance analysis, carbon-doped on B₅N₁₀_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge on doping atoms including C, Si, and Al including 0.1167, 1.0620, and 1.1541 coulomb in H₂@C–B₄N₁₀_NC, H₂@Si–B₄N₁₀_NC, and H₂@Al–B₄N₁₀_NC, respectively, can be an appropriate option with the highest tendency for electron accepting in the adsorption process. Furthermore, the reported results of nuclear magnetic resonance spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X–B₄N₁₀_NC through H₂ adsorption can be ordered as: Si ≈ Al > C that exhibits the strength of covalent bond between aluminum, carbon, silicon, and hydrogen atoms. In fact, the adsorption of H₂ molecules can introduce spin polarization on the X–B₄N₁₀_NC which specifies that these surfaces may be employed as magnetic adsorbent surface. Regarding IR spectroscopy, doped nanocells of H₂@Si–B₄N₁₀_NC ≈ H₂@Al–B₄N₁₀_NC > H₂@C–B₄N₁₀_NC, respectively, have the most fluctuations and the highest adsorption tendency for hydrogen molecules which can address specific questions on the individual effect of charge carriers (hydrogen molecule-nanocell), as well as doping atoms on the overall structure. Based on the results of \(\Delta G_{R}^{^\circ }\) amounts in this research, the maximum efficiency of Al, C, Si atoms doping of B₅N₁₀_NC for H₂ molecules adsorption depends on the covalent bond between hydrogen atoms and X–B₄N₁₀_NC as a potent sensor for hydrogen storage. Finally, high selectivity of atom-doped on boron nitride nanocell for H₂ molecules adsorption has been resulted as: H₂@Si–B₄N₁₀_NC > H₂@Al–B₄N₁₀_NC \( \gg \) H₂@C–B₄N₁₀_NC. Our findings prepare important visions into the potential of employing X (X = Al, C, Si)–B₄N₁₀ nanocells in hydrogen-based energy-storage approaches. The results denote that H₂@X–B₄N₁₀_NC are stable compounds, with the most stable adsorption site being the center of the cage ring.