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Sensors 2013, 13(11), 15159-15171; doi:10.3390/s131115159

Theoretical Calculation of the Gas-Sensing Properties of Pt-Decorated Carbon Nanotubes

1,* , 1
1 State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Shapingba District, Chongqing 400044, China 2 State Grid Xinjiang Electric Power Company, Construction Road, Urumchi 830011, China
* Author to whom correspondence should be addressed.
Received: 11 August 2013 / Revised: 10 October 2013 / Accepted: 24 October 2013 / Published: 6 November 2013
(This article belongs to the Special Issue Gas Sensors - 2013)
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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.
Keywords: platinum-decorated carbon nanotubes; density functional theory; frontier orbital platinum-decorated carbon nanotubes; density functional theory; frontier orbital
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Zhang, X.; Dai, Z.; Wei, L.; Liang, N.; Wu, X. Theoretical Calculation of the Gas-Sensing Properties of Pt-Decorated Carbon Nanotubes. Sensors 2013, 13, 15159-15171.

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