First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

Si-doped hexagonal boron nitride nanosheets (Si-BNNS) and nanotubes (Si-BNNT) have been investigated by first-principle methods. The strong interaction between the silicon atom and the hexagonal boron nitride nanosheet or nanotube with a boron vacancy indicates that such nanocomposites should be very stable. The significant charge transfer from the Si-BNNS substrate to the O2 molecule, which could occupy the antibonding 2π* orbitals of O2, results in the activation of the adsorbed O2. The catalytic activity of the Si-BNNS for CO oxidation is explored and the calculated barrier (0.29 eV) of the reaction CO + O2→ CO2 + O is much lower than those on the traditional noble metals. This opens a new avenue to fabricate low cost and high activity boron nitride-based metal-free catalysts.

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“…50,51 This large cell guarantees that the artificial interaction between nanotubes in adjacent cells can be neglected safely.…”

Section: Computational Detailsmentioning

confidence: 99%

Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?

Lin

Huang

2015

Phys. Chem. Chem. Phys.

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“…Furthermore, the III-V nanotubes have many advantages over CNTs because they possess high reactivity of the exterior surface, facilitating sidewall decoration and stability at high temperature (17,18). For instance, the BNNTs can intrinsically be excellent sensors for detecting some harmful gases, such as CO, NO (19), N 2 O (20), NH 3 (21), and O 2 (22). Due to the partially ionic character of III-V bonds, the III-V nanotubes also exhibit ionic properties, which could make their dispersion in water much easier than the nonionic and hydrophobic CNTs (23).…”

Section: Introductionmentioning

confidence: 99%

Carbon-Doped (6,0) Single-Walled Boron-Phosphide Nanotubes: A DFT Investigation of Electronic Structure, Surface Electrostatic Potential and QTAIM Analysis

Esrafili

2014

Fullerenes, Nanotubes and Carbon Nanostructures

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The geometries and electronic structure properties of pristine and carbon-doped (6,0) boron-phosphide nanotubes (BPNTs) were studied by density functional theory. In order to characterize and provide valuable information of the origin of noncovalent interactions, electrostatic potentials were computed on the surface of the BPNTs. It is found that the inner surfaces are generally less negative than the corresponding outer ones, while both positive and negative potentials are changed by carbon-doping. The potentials on the surfaces of the considered BPNTs are relatively weak and fairly bland. Based on quantum theory of atoms in molecules analysis, the charge density accumulation for the zigzag B-P bonds is slightly smaller than those of axial ones.

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“…BNNTs have superior chemical and thermal stability and higher Young modulus values [19] compared to CNTs [18]. The adsorption of different atoms and molecules such as oxygen [19,20], CO and NO [21,22], Si [23], Ga [24] on BNNTs have been investigated based on the density functional theory.…”

Section: Introductionmentioning

confidence: 99%

Effects of carbon doping on the electronic properties of boron nitride nanotubes: Tight binding calculation

Chegel

2016

Physica E: Low-dimensional Systems and Nanostructures

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First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

Cited by 128 publications

References 51 publications

Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?

Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?

Carbon-Doped (6,0) Single-Walled Boron-Phosphide Nanotubes: A DFT Investigation of Electronic Structure, Surface Electrostatic Potential and QTAIM Analysis

Effects of carbon doping on the electronic properties of boron nitride nanotubes: Tight binding calculation

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