Competitive Intracellular Hydrogen-Nanocarrier Among Aluminum, Carbon, or Silicon Implantation: a Novel Technology of Eco-Friendly Energy Storage using Research Density Functional Theory

• Published in: Russian journal of physical chemistry. B Vol. 18; no. 3; pp. 805 - 820
• Main Author: Mollaamin, F.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-06-2024; Springer Nature B.V
• Subjects: Adsorption; Aluminum; Atomic structure; Boron nitride; Carbon; Chemical bonds; Chemical Physics of Nanomaterials; Chemistry; Chemistry and Materials Science; Covalent bonds; Current carriers; Density functional theory; Doping; Energy storage; Hydrogen; Hydrogen atoms; Hydrogen storage; Hydrogen-based energy; Infrared spectroscopy; Molecular structure; NMR spectroscopy; Nuclear quadrupole resonance; Physical Chemistry; Polarization (spin alignment); Quadrupoles; Silicon; Spectrum analysis; Surface chemistry; materials modelling; hydrogen adsorption; atom doping; BN-nanocell; energy storage
• ISSN: 1990-7931; 1990-7923
• DOI: 10.1134/S1990793124700131

This work proposes that metallic, nonmetallic, metalloid as a semiconductor can be examined through doping on the pristine boron nitride nanocell (B
5
N
10
_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 B
5
N
10
_NC have been investigated using density functional theory. The partial density of states can evaluate a determined charge assembly between hydrogen molecules and X–B
4
N
10
_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 B
5
N
10
_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 H
2
@C–B
4
N
10
_NC, H
2
@Si–B
4
N
10
_NC, and H
2
@Al–B
4
N
10
_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–B
4
N
10
_NC through H
2
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 H
2
molecules can introduce spin polarization on the X–B
4
N
10
_NC which specifies that these surfaces may be employed as magnetic adsorbent surface. Regarding IR spectroscopy, doped nanocells of H
2
@Si–B
4
N
10
_NC ≈ H
2
@Al–B
4
N
10
_NC > H
2
@C–B
4
N
10
_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 B
5
N
10
_NC for H
2
molecules adsorption depends on the covalent bond between hydrogen atoms and X–B
4
N
10
_NC as a potent sensor for hydrogen storage. Finally, high selectivity of atom-doped on boron nitride nanocell for H
2
molecules adsorption has been resulted as: H
2
@Si–B
4
N
10
_NC > H
2
@Al–B
4
N
10
_NC
H
2
@C–B
4
N
10
_NC. Our findings prepare important visions into the potential of employing X (X = Al, C, Si)–B
4
N
10
nanocells in hydrogen-based energy-storage approaches. The results denote that H
2
@X–B
4
N
10
_NC are stable compounds, with the most stable adsorption site being the center of the cage ring.