Carbon Nitride Nanotube as a Chemical Sensor for Melamine: A Theoretical Study

Authors

  • Reza Moradi Tuyserkan Branch, Islamic Azad University
  • Javad Hosseini Hosseini Tuyserkan Branch, Islamic Azad University

DOI:

https://doi.org/10.29356/jmcs.v60i4.112

Keywords:

Carbon nitride nanotube, Melamine, Sensor, Density functional theory

Abstract

The interaction of a melamine molecule with a carbon nitride nanotube (CNNT) was explored by means of dispersion-corrected density functional calculations. It was found that melamine prefers to be adsorbed on the porous site of the tube wall with the adsorption energy of -21.9 kcal/mol. This adsorption process significantly shifts the HOMO of the tube to higher energies, thereby reducing the gap of the tube from 3.97 to 2.65 eV. Moreover, the work function is slightly decreased which can facilitate the field electron emission from the tube surface. It is expected that CNNT can be a promising candidate for sensor devices in detecting the melamine molecule with short recovery time and high sensitivity.

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Author Biographies

Reza Moradi, Tuyserkan Branch, Islamic Azad University

Department of Chemistry

Javad Hosseini Hosseini, Tuyserkan Branch, Islamic Azad University

Department of Chemistry

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Published

2017-10-12

Issue

Vol. 60 No. 4 (2016): Regular Issue

Section

Regular Articles

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