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Title: Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis
Authors: P. Pannopard
P. Khongpracha
M. Probst
J. Limtrakul
Mahidol University
Kasetsart University
University of Innsbruck
Keywords: Chemistry;Computer Science;Materials Science
Issue Date: 1-Aug-2009
Citation: Journal of Molecular Graphics and Modelling. Vol.28, No.1 (2009), 62-69
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.
ISSN: 10933263
Appears in Collections:Scopus 2006-2010

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