Investigation of Formaldehyde Adsorption on Carbon Nanotubes by Density Functional Theory

(E-pub Ahead of Print)

Author(s): Dazhi Chen, Zhongqing Cao, Yong J. Yuan*.

Journal Name: Current Nanoscience

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Background: Formaldehyde (HCOH) is the most abundant airborne carbonyl indoor volatile organic compound (VOC), which is well-known to cause serious health effects such as respiratory system disease, immune system disorders, and central nervous system damage.

Methods: The interaction between HCOH and intrinsic, congeners of Au, Ag, Cu-doped SWCNTs were investigated by density functional theory (DFT) to evaluate the detection of formaldehyde.

Results: The results demonstrated that the less adsorption on surface of intrinsic SWCNT, a HCOH molecule tended to be chemisorbed to the Au, Ag, and Cu atoms of doped SWCNT with larger binding energy of 0.4-0.8 eV and smaller binding distance of 1.9-2.3 Å. Furthermore, charge transfer and density of state studies indicated that the electronic properties changed evidently in the most stable HCOH-doped SWCNT systems, mainly at region of -5.5 to -4.5 eV and Fermi level.

Conclusion: More importantly, the adsorption of HCOH affected the electronic conductance of doped SWCNT. It is expected that the results obtained in this study could provide a useful theoretical guidance for the investigation of molecular films interface bonding and design of HCOH sensing devices.

Keywords: SWCNT, HCOH, DFT, Doped, Adsorption, Carbon Nanotubes

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1573413716666191223130059
Price: $95