TITLE

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

AUTHOR(S)
Baei, Mohammad T.; Kaveh, F.; Torabi, P.; Zahra^Sayyad- Alangi, S.
PUB. DATE
April 2011
SOURCE
E-Journal of Chemistry;2011, Vol. 8 Issue 2, p609
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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.
ACCESSION #
62086011

 

Related Articles

  • 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...

  • 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...

  • 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...

  • 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 (...

  • Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates. Jing-xiang Zhao; Yi-hong Ding // Journal of Chemical Physics;7/7/2009, Vol. 131 Issue 1, p014706 

    The recent study has shown that the point defects formed under electron irradiation in the boron nitride nanotubes (BNNTs) are primarily BN divacancies. In the present work, we explore the properties of BNNTs with divacancies and estimate their surface reactivity toward various adsorbates...

  • 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...

  • 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...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

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

Try another library?
Sign out of this library

Other Topics