Theoretical calculation of the gas-sensing properties of Pt-decorated carbon nanotubes

Sensors (Basel). 2013 Nov 6;13(11):15159-71. doi: 10.3390/s131115159.

Abstract

The gas-sensing properties of Pt-decorated carbon nanotubes (CNTs), which provide a foundation for the fabrication of sensors, have been evaluated. In this study, we calculated the gas adsorption of Pt-decorated (8,0) single-wall CNTs (Pt-SWCNTs) with SO2, H2S, and CO using GGA/PW91 method based on density functional theory. The adsorption energies and the changes in geometric and electronic structures after absorption were comprehensively analyzed to estimate the responses of Pt-SWCNTs. Results indicated that Pt-SWCNTs can respond to the three gases. The electrical characteristics of Pt-SWCNTs show different changes after adsorption. Pt-SWCNTs donate electrons and increase the number of hole carriers after adsorbing SO2, thereby enhancing its conductivity. When H2S is adsorbed on CNTs, electrons are transferred from H2S to Pt-SWCNTs, converting Pt-SWCNTs from p-type to n-type sensors with improved conductivity. However, Pt-SWCNTs obtain electrons and show decreased conductivity when reacted with CO gas.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Carbon Monoxide / analysis
  • Carbon Monoxide / chemistry
  • Gases / analysis*
  • Hydrogen Sulfide / analysis
  • Hydrogen Sulfide / chemistry
  • Models, Molecular*
  • Nanotechnology / instrumentation
  • Nanotechnology / methods
  • Nanotubes, Carbon / chemistry*
  • Nanotubes, Carbon / ultrastructure
  • Platinum / chemistry*
  • Sulfur Dioxide / analysis
  • Sulfur Dioxide / chemistry

Substances

  • Gases
  • Nanotubes, Carbon
  • Sulfur Dioxide
  • Platinum
  • Carbon Monoxide
  • Hydrogen Sulfide