Publication: Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis
Issued Date
2009-08-01
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ISSN
10933263
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2-s2.0-69249229727
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Graphics and Modelling. Vol.28, No.1 (2009), 62-69
Suggested Citation
P. Pannopard, P. Khongpracha, M. Probst, J. Limtrakul Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis. Journal of Molecular Graphics and Modelling. Vol.28, No.1 (2009), 62-69. doi:10.1016/j.jmgm.2009.04.005 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/27408
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Title
Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis
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Abstract
The limitations of intrinsic carbon nanotube (CNT) based devices to examine toxic gases motivate us to investigate novel sensors which can possibly overcome sensitivity problems. Pt-CNT assemblies (with Pt deposited externally as well as internally Pt-doped ones) interacting with NO2and NH3are studied and compared with unmodified CNTs. DFT calculations show that Pt can enhance adsorption and charge transfer processes to a very large degree. Incoming gas molecules cause changes in the electronic structure and charge distribution of the Pt-substituted CNTs that are both larger and more far-reaching than in their unmodified counterparts. Their relatively high stability is unaffected by the complexation with NO2and NH3. CNTs with defective surface were also investigated. The sensing performance of Pt-doped CNT is found to be superior to defected CNTs. © 2009 Elsevier Inc. All rights reserved.
