The computational study of adsorption of carbon monoxide on pristine and Ge-doped (6,0) zigzag models of BNNTs

Journal Title: Iranian Chemical Communication - Year 2014, Vol 2, Issue 3

Abstract

The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures were optimized at B3LYP and 6-31G (d) standard base set and then the electronic structure, adsorption energy, HOMO - LUMO orbitals, gap energy, quantum molecular descriptors, and NQR parameters were determined. The bond lengths neighborhood sites of Ge-doped of BNNTs at all models were increased and the bond angles decreased. The small adsorption energy value and large interaction distance show that the adsorption of CO on BNNTs is weakly physical adsorption due to weak Van der Waals interaction. Our calculated results show that the adsorption of CO on the surface of undoped models is more favorable than Ge-doped models. The NQR parameters of the first layer in all the models are larger than those other layers.

Authors and Affiliations

Mahdi Rezaei Sameti, Nina Alisafarzadeh

Keywords

Related Articles

Application of N-4,4'-azodianiline(ferrocenyl Schiff base) for electrocatalytic determination of atenolol on modified carbon paste electrode

A carbon-paste electrode (CPE) chemically modified with the N-4,4'-azodianiline(ferrocenyl Schiff base) complex and multi wall carbon nanotubes (ADAFCNTE) was used as a highly sensitive electrochemical sensor for determi...

An efficient green synthesis of highly substituted imidazoles catalyzed by Al-MCM-41 nanoreactors

Al-MCM-41 nanoreactors is found to be a remarkable efficient catalyst for one-pot multicomponent cyclocondensation of benzil, aniline or ammonium acetate and aromatic aldehydes for the synthesis of polysubstituted imidaz...

" A novel and efficient synthesis of bisindolyl methanes with using silica-supported 3-(triethoxysilyl) propane-1-ammonium chloride as reusable catalyst under solvent free conditions

A facile and efficient synthesis of bis(indolyl)methanes derivatives (3a-u) was reported via a condensation reaction of aldehydes and indole in the presence of by silica-supported-3-(triethoxysilyl) propane-1-ammonium ch...

Silica bonded n-propyl-1,3,5-triazine-2,4,6-triamine as a basic catalyst for synthesis of arylmethylenemalononitrile and pyran annulated heterocyclic compounds

In the present research, silica bonded n-propyl-1,3,5-triazine-2,4,6-triamine (SPTT) was synthesized by direct incorporation of chloropropyl groups through co-condensation of tetraethyl orthosilicate (TEOS) and 3-chlorop...

Oxidative aromatization of some 1,4-dihydropyridines by aqueous hydrogen peroxide in ethanol

Some 3, 5-diacyl or 3,5-diester 1,4-dihydropyridines were oxidized to the corresponding pyridine derivatives using hydrogen peroxide in aqueous ethanol in the presence of potassium bromide and acetic acid as the catalyst...

Download PDF file
  • EP ID EP258502
  • DOI -
  • Views 89
  • Downloads 0

How To Cite

Mahdi Rezaei Sameti, Nina Alisafarzadeh (2014). The computational study of adsorption of carbon monoxide on pristine and Ge-doped (6,0) zigzag models of BNNTs. Iranian Chemical Communication, 2(3), 209-221. https://europub.co.uk/articles/-A-258502