Adsorption Properties of Oxygen on H-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

Baei, Mohammad T.; Kaveh, F.; Torabi, P.; Zahra^Sayyad- Alangi, S.
April 2011
E-Journal of Chemistry;2011, Vol. 8 Issue 2, p609
Academic Journal
The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using gaussian 98 suites of program. physisorption of O2 outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2 molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Ã… and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2 adsorption on the electronic properties of BNNTs.


Related Articles

  • The Effects of Radial Compression on the Electronic Properties and Hydrogen Adsorption of SiC Nanotubes. Alfieri, Giovanni // Physica Status Solidi (B);Oct2018, Vol. 255 Issue 10, pN.PAG 

    The electronic properties of radially deformed SiC nanotubes (SiCNT) are studied by density functional theory. It is found that the band gap of zig‐zag SiCNT can be engineered by radial compression. The reason for this is found by examining bond length/angle modification and by group...

  • Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes. Wang, Ruo-xi; Zhang, Dong-ju; Zhu, Rong-xiu; Liu, Cheng-bu // Journal of Molecular Modeling;Feb2014, Vol. 20 Issue 2, p1 

    To explore the novel application of boron nitride nanotubes (BNNTs), we investigated the interaction of pentachlorophenol (PCP) pollutant with the pristine and Fe doped (Fe-doped) (8, 0) single-walled BNNTs by performing density functional theory calculations. Compared with the weak...

  • Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation. Ganji, Masoud; Rezvani, Mahyar // Journal of Molecular Modeling;Mar2013, Vol. 19 Issue 3, p1259 

    We have investigated the adsorption properties of acetone on zigzag single-walled BNNTs using density functional theory (DFT) calculations. The results obtained show that acetone is strongly bound to the outer surface of a (5,0) BNNT on the top site directly above the boron atom, with a binding...

  • Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes. Xiaojun Wu; Jinlong Yang; Hou, J. G.; Qingshi Zhu // Journal of Chemical Physics;11/1/2004, Vol. 121 Issue 17, p8481 

    The chemical adsorption of H atoms on an (8,0) zigzag boron nitride nanotube is studied using the density functional theory with the supercell method. One to four H atoms per 32 B and 32 N are considered. The results show that H atoms prefer to adsorb on the top sites of adjacent B and N atoms...

  • Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study. Xiaojun Wu; Zeng, X. C. // Journal of Chemical Physics;7/28/2006, Vol. 125 Issue 4, p044711 

    Adsorption of transition atoms on a (8,0) zigzag single-walled boron nitride (BN) nanotube has been investigated using density-functional theory methods. Main focuses have been placed on configurations corresponding to the located minima of the adsorbates, the corresponding binding energies, and...

  • Adsorption properties of boroxol ring doped zigzag boron nitride nanotube toward NO molecule using DFT. Zahedi, Ehsan; Babaie, Mahsa; Bahmanpour, Hooman // International Journal of Modern Physics B: Condensed Matter Phys;Jul2016, Vol. 30 Issue 17, p-1 

    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...

  • Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption. Fan, W. J.; Zhang, R. Q.; Teo, Boon K.; Aradi, B.; Frauenheim, Th. // Applied Physics Letters;7/6/2009, Vol. 95 Issue 1, p013116 

    Hydrogen storage by carbon nanotubes (CNTs) is a challenging issue still in debate. Using an approximate density functional method augmented with a van der Waals dispersion term, we have shown that there are binding maxima for H2/single-walled carbon nanotube (SWCNT) complexes at (5, 5) and (8,...

  • Theoretical study on the encapsulation of Pd-based transition metal clusters inside boron nitride nanotubes. Wang, Qing; Liu, Yue-jie; Zhao, Jing-xiang // Journal of Molecular Modeling;Mar2013, Vol. 19 Issue 3, p1143 

    Chemical functionalization of the boron nitride nanotube (BNNT) allows a wider flexibility in engineering its electronic and magnetic properties as well as chemical reactivity, thus making it have potential applications in many fields. In the present work, the encapsulation of 13 different PdM (...

  • Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping. Cabria, I.; López, M. J.; Alonso, J. A. // Journal of Chemical Physics;11/22/2005, Vol. 123 Issue 20, p204721 

    Density-functional calculations of the adsorption of molecular hydrogen on a planar graphene layer and on the external surface of a (4,4) carbon nanotube, undoped and doped with lithium, have been carried out. Hydrogen molecules are physisorbed on pure graphene and on the nanotube with binding...


Read the Article


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

Try another library?
Sign out of this library

Other Topics