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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 (CC BY 3.0).

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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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