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Carbon nanotubes adsorbed quantum chemical study of dioxin

Author: ZouHaiFeng
Tutor: WangYiBo
School: Guizhou University
Course: Physical and chemical
Keywords: Dioxins Carbon nanotubes Intermolecular interaction Density functional theory
CLC: TB383.1
Type: Master's thesis
Year: 2009
Downloads: 39
Quote: 0
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Abstract


With the increasing awareness of environmental protection, polychlorinated dibenzo-p-dioxins [PCDD], as a extremely severe organic pollutant, has attracted wide attention. PCDD can be generated anywhere, from industrial production to daily events, which causes considerable damages to environment by its long-lasting and highly-toxic effects. How to decrease the generation of PCDD and to absorb it effectively have become the hot spot of scientific research, in order to lower the pollution level to the fullest extent possible. Carbon nanotubes are widely used in many fields because of their own structural characteristics since they were found in 90’s. With such a wide range of usages, can this new type of material be used in adsorbing PCDD?R.Q.Long and his collaborators’ article published in JACS in 2001 reported the research on the carbon nanotube and PCDD complexes based on temperature-programmed desorption （TPD）, which manifested that the intermolecular energy between carbon nanotube and PCDD is much more than that between active carbon and PCDD; thus, they believed that carbon nanotube is a valid material for adsorbing PCDD, but the nature and scale of the interaction between carbon nanotube and PCDD is still not clear.This paper, based on the publication of R.Q.Long, uses the quantum chemistry methods to study on the different structures of carbon nanotube and PCDD complexes by optimizing the complexes’ geometries and decomposing the interaction energy of some models. All the work is done by density functional methods of PBE, at the level of DZP . This paper can be distributed into two parts: The first is about constructing the carbon nanotube model and choosing the appropriate PCDD molecule. The second is a theoretical, systematic research and analysis on the interaction between carbon nanotube and PCDD. We constructed 4 configurations of the carbon nanotube and PCDD interaction complexes named PA, PB, TA and TB. The calculation results indicate that configuration PB is the most stable structure. With the distance about 3.46A, the binding energy is -14.66kcal/mol, 3 times as large as that of the water dimer, in which the electrostatic interaction holds 64.15% of the total interaction energy (ΔEInt), and orbital interaction holds 35.85%. These calculation data reveal that the nature of the interaction between carbon nanotube and PCDD is the combination of electrostatic interaction and orbital interaction.In this paper, through the theoretical calculation research with quantum chemistry, we provide useful reference information to experimental researchers, and developers of the future eco-friendly materials.

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