DFT Study of the Interactions of Carbon Monoxide with Pd-Decorated (6,0) Single-Walled Carbon Nanotube

Baei, Mohammad T.; Sayyad-Alangi, S. Zahra

doi:10.1080/1536383x.2011.572318

Cited by 4 publications

(1 citation statement)

References 25 publications

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“…12,13 By applying quantum chemistry, Baei et al studied the ability of an SWCNT functionalized with Pd metal for sensing carbon monoxide. 14 The results show that the Pd metal increases the sensing ability of the (6,0) SWCNT toward carbon monoxide. Therefore, this nanostructure is a good candidate for the selective sensing of carbon monoxide.…”

Section: Introductionmentioning

confidence: 92%

A molecular approach on the ability of functionalized single walled carbon nanotube for cathinone sensing

2019

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In this article, single walled carbon nanotube functionalized with COOH (NT1) and CONHCH 3 (NT2) groups were used for detection of the cathinone (CT) molecule in the gas phase and the liquid phase from the theoretical point of view. Density functional theory (DFT) calculations indicate that the NT2 nanostructure is more sensitive to the cathinone molecule than to the NT1 nanostructure. Compared to the gas phase, in the liquid phase water increases the sensitivity of the nanostructures toward the cathinone molecules. DFT results show that the polarity of the solvent increases the stability of the complexes. Donor-acceptor orbital interactions reveal that the cathinone molecule has a more effective orbital interaction with the NT2 nanostructure, especially in a water solvent. Also, molecular dynamic (MD) simulations confirm that the interactions between the cathinone molecule and the nanostructures increase in the water solvent. Therefore, NT nanostructures are more sensitive toward the CT molecule in a water solvent.

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Section: Introductionmentioning

confidence: 92%