Adsorption properties of boroxol ring doped zigzag boron nitride nanotube toward NO molecule using DFT

Zahedi, Ehsan; Babaie, Mahsa; Bahmanpour, Hooman
July 2016
International Journal of Modern Physics B: Condensed Matter Phys;Jul2016, Vol. 30 Issue 17, p-1
Academic Journal
In previous researches it is demonstrated that reactivity and sensitivity of boron nitride nanotubes (BNNTs) toward gas molecules can be modified by impurity. In this work, oxygen defect for three nitrogen sites was used to study the adsorption of NO molecule through the surface of boroxol ring of oxygen doped BNNT (7,0) with different adsorption patterns, including side-on and end-on. All calculations are performed using the DFT-B3LYP/6-31G level of theory, and their electronic energies are corrected by gCP and D3 correction terms. High binding energies indicate that NO molecule undergoes chemical adsorption with large charge transfer from the tube which can significantly change electronic properties of the tube. Density of state (DOS) and partial DOS (PDOS) analyses revealed that adsorption of NO molecule on the boroxol ring position is covalent in nature with significant effect on the electronic properties of tube. The Laplacian of electron density, Lagrangian kinetic energy density, Hamiltonian kinetic energy density and potential energy density at bond critical points between the tube and NO indicate that the interaction between the tube and NO molecule is covalent in nature. Topological analysis of the electron localization function shows that electrons in the new formed bonds are approximately localized, meaning that the nature of adsorption process is chemical covalent. The studied nanotube is a suitable candidate to filter and eliminate NO gas molecule.


Related Articles

  • The structural and hydrogen storage properties of Al-doped boron nitride nanotube. Song Zhang; Bo Wu; Xueke Wu; Tao Jing // Applied Mechanics & Materials;2014, Issue 672-674, p712 

    The geometrical structures and electronical properties, as well as hydrogen storage of Al-doped boron nitride nanotube have been investigated using first principles based on density functional theory. The results show that the symmetry of boron nitride nanotube is destroyed slightly by doping...

  • Disiline-doped boron nitride nanotubes: A computational study. Arshadi, S.; Bekhradnia, A.; Mohammadi, E.; Asghari, A. // Journal of Structural Chemistry;Jul2014, Vol. 55 Issue 4, p629 

    The properties of the electronic structure of the Disiline-doped boron nitride nanotubes (Disiline-BNNTs) are investigated by a density functional theory (DFT) calculation. The structural forms are firstly optimized and the CS tensors calculated. Subsequently, the chemical-shielding isotropic...

  • Density functional study on the sensing properties of nano-sized BeO tube toward HS. Ahmadaghaei, Nastaran; Noei, Maziar // Journal of the Iranian Chemical Society;Jun2014, Vol. 11 Issue 3, p725 

    Using density functional calculations, we have investigated the adsorption of a HS molecule on the pristine and Si-doped BeO nanotubes (BeONT). It was found that the HS molecule is physically adsorbed on the pristine BeONT with adsorption energies ranging from 3.0 to 4.2 kcal/mol. Substituting a...

  • Dependence of Geometric and Spectroscopic Properties of Double-walled Boron Nitride Nanotubes on Interwall Distance. Aydin, Metin // Nanomaterials & Nanotechnology;2014, Vol. 4, p1 

    We have used density functional theory (DFT) and time dependent (TD)-DFT to systematically investigate the dependency of the geometric and vibroelectronic properties of zigzag and armchair-type doublewalled boron nitride nanotubes ((0,m)@(0,n) and (m,m) @(n,n)-DWBNNTs) on the interwall distance...

  • XH3 (X=P or N) Adsorption on Pristine, Pt-Doped and Vacancy-Defective (8,8) Boron Nitride Nanotubes: DFT Calculations. Rakhshi, Mahdi; Mohsennia, Mohsen; Rasa, Hossein // Zeitschrift für Physikalische Chemie;Mar2019, Vol. 233 Issue 3, p431 

    The adsorption energies (Ead), interaction distances, changes of geometric and electronic structures of XH3 (X=P or N) gas molecule adsorption on pristine, platinum (Pt) doped and vacancy-defected single-walled (8,8) boron nitride nanotubes (BNNTs) have been calculated using the density...

  • A study on Si and P doped h-BN sheets: DFT calculations. KÖKTEN, Hatice; ERKOÇ, Şakir // Turkish Journal of Physics;2014, Vol. 38 Issue 3, p369 

    Structural properties and energetics of silicon and phosphorus doped hexagonal boron nitride sheets were investigated by performing density functional theory calculations. The dopant atoms were substituted in a neutral charge state at either the B or the N site in the system as an impurity. All...

  • Electronic properties of MoS2/h-BN heterostructures: Impact of dopants and impurities. Gillen, Roland; Robertson, John; Maultzsch, Janina // Physica Status Solidi (B);Dec2014, Vol. 251 Issue 12, p2620 

    We report density functional theory calculations of the electronic properties of doped heterostructures of monolayer molybdenum disulphide and hexagonal boron nitride (h-BN). Extending on a recent study, we investigate the effect of doping the h-BN layer on the electronic structure of the MoS2...

  • Density Functional Study of the Adsorption of Methanol and Its Derivatives on Boron Nitride Nanotubes. Peyghan, Ali Ahmadi; Noei, Maziar // Adsorption Science & Technology;2013, Vol. 31 Issue 9, p767 

    Changes in the structural and electronic properties of chemically modified boron nitride nanotubes (BNNTs) using methanol and its derivatives including CH3CH2CH2OH, CH3CH2OH, (ph)CH2CH2OH, CH2COOH and (CN)CH2CH2OH were investigated using density functional theory calculations. The study results...

  • Vibration responses of h-BN sheet to charge doping and external strain. Yang, Wei; Yang, Yu; Zheng, Fawei; Zhang, Ping // Journal of Chemical Physics;Dec2013, Vol. 139 Issue 21, p214708 

    Based on density functional theory and density functional perturbation theory calculations, we systematically investigate the vibration responses of h-BN sheet to charge doping and external strains. It is found that under hole doping, the phonon frequencies of the ZO and TO branches at different...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics