Aluminum doping makes boron nitride nanotubes (BNNTs) an attractive adsorbent of hydrazine (N2H4)

Muniyandi, Saraswathi; Sundaram, Rajashabala; Kar, Tapas

doi:10.1007/s11224-017-1034-8

Cited by 20 publications

(2 citation statements)

References 48 publications

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“…All calculations were performed using the Dmol3 code in the Materials Studio 7.0 package. It has been reported that BN nanotubes are weakly dependent on the tube diameter and helicity. − Thus, calculations are performed on prototypical single-walled zigzag BNT (8, 0) cluster models with four units (B 64 N 64 H 16 ). C-doping BNTs, including BNT-C x B (replacing boron with carbon) and BNT-C x N (replacing nitrogen with carbon), were modeled with varied carbon contents ( x = 1–3) (Figure ).…”

Section: Computational Detailsmentioning

confidence: 99%

Computational Study of Carbon-Doped Boron Nitride Nanotubes Loaded with Pd Atoms as Single-Atom Catalysts for Heck Reactions

Cao

Wang

Ran

et al. 2020

ACS Appl. Nano Mater.

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Heterogeneous single-atom catalysts (SACs) involve isolated metal atoms anchored to a support, displaying high catalytic activity and stability in many chemical reactions. This work reports a computational study of six carbon atom-doped (8, 0) single-walled boron nitride nanotubes (CBNTs) loading Pd atom as SACs for Heck reaction. The coordinative structure−catalytic performance relationship of the Pd1/CBNT SACs was investigated. Our simulations demonstrate that the activity of the Pd1/CBNT catalysts depends on the coordination number between the Pd center and the support as well as the local electronic environment around the Pd atom. Moreover, the difference between the Pd−C (carbon atom in a carrier) and Pd−C Ph (carbon atom in chlorobenzene) bond orders could be used as a descriptor of the activity of the SACs. The Pd1/BNT-CN (the nitrogen atom of BNT was replaced with carbon atom) catalyst was found to be optimum for the Heck reaction, owing to its excellent stability and activity that was even higher than their homogeneous analogues. Thus, this study provides a method for the design and screening of SACs for both high stability and activity of the Heck reaction.

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Section: Computational Detailsmentioning

confidence: 99%

Computational Study of Carbon-Doped Boron Nitride Nanotubes Loaded with Pd Atoms as Single-Atom Catalysts for Heck Reactions

Cao

Wang

Ran

et al. 2020

ACS Appl. Nano Mater.

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“…They found that the doped nanomaterial is stable at high temperatures and explored its effect on CO oxidation. Doping of BNNT with Al atoms (BNAlNT) may significantly alter the electronic structure of the nanotubes, which can, in turn, facilitate the adsorption of gaseous molecules such as methane and hydrazine [50,51]. Ga atom doping (BNGaNT) can also enhance the adsorption of rare gases, such as halomethanes and SF 4 , compared to pure BNNT [52][53][54].…”

Section: Introductionmentioning

confidence: 99%

Effect of Al- and Ga-doping on the adsorption of H2SiCl2onto the outer surface of boron nitride nanotube: a DFT study

Mohammadi

Abdullah

Biskos

et al. 2021

Comptes Rendus. Chimie

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There is a compelling reason to design cost-effective sensors to detect and measure harmful molecules such as dichlorosilane (H 2 SiCl 2 ) in the air. In this work, density functional theory (DFT) has been used to study the nature of the intermolecular interactions between the H 2 SiCl 2 gas molecule with a single-walled pristine, Al-doped, and Ga-doped boron nitride nanotubes (BNNT, BNAlNT, and BNGaNT, respectively) to investigate their potential in gas-sensing applications. Full-dimensional geometry optimization and adsorption energies were calculated with four functionals: PBE0, M06-2X, ωB97XD, and B3LYP-D3 with a 6-311G(d) basis set. We find that the B, Al, or Ga atoms provide the most favorable sites for adsorption of the H 2 SiCl 2 molecule. The adsorbate is more tightly bound to the surface of the doped rather than of the pristine BNNT nanotubes, demonstrating a larger energy gain due to adsorption. This is due to the fact that H 2 SiCl 2 interacts with pristine BNNT through weak Van der Waals forces but seemingly has stronger ionic interactions with the doped variants. In general, introducing impurities can improve the selectivity and reactivity of the BNNT toward H 2 SiCl 2 . Among all of the absorbents, we find that BNGaNT exhibits the highest affinity toward H 2 SiCl 2 , and therefore holds a higher potential compared to the rest of the nanotubes investigated here for designing materials for dichlorosilane sensors.

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Nitrogen monoxide storage and sensing applications of transition metal–doped boron nitride nanotubes: a DFT investigation

2019

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Aluminum doping makes boron nitride nanotubes (BNNTs) an attractive adsorbent of hydrazine (N2H4)

Cited by 20 publications

References 48 publications

Computational Study of Carbon-Doped Boron Nitride Nanotubes Loaded with Pd Atoms as Single-Atom Catalysts for Heck Reactions

Computational Study of Carbon-Doped Boron Nitride Nanotubes Loaded with Pd Atoms as Single-Atom Catalysts for Heck Reactions

Effect of Al- and Ga-doping on the adsorption of H2SiCl2onto the outer surface of boron nitride nanotube: a DFT study

Nitrogen monoxide storage and sensing applications of transition metal–doped boron nitride nanotubes: a DFT investigation

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