| Abstract: 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 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 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. |
Fatemeh MOLLAAMIN
