| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 444589 | Journal of Molecular Graphics and Modelling | 2009 | 8 Pages |
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 NO2 and NH3 are 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 NO2 and NH3. CNTs with defective surface were also investigated. The sensing performance of Pt-doped CNT is found to be superior to defected CNTs.
