Нанорозмірні вуглецеві матеріали як адсорбери шкідливих для довкілля неорганічних оксидних сполук
Abstract
Nanosize carbonaceous materials as adsorbers of inorganic oxides harmful to the environment
V. Boyko, S. Nedilko, V. Borisyuk, Y. Khizhny
The interaction between carbon nanotubes (CNT) configurations (3,3) and (5,5) and molecules of two types: linear diatomic molecules of hydrogen halides HX = HF, HCl, HBr and molecular chromatin oxyanions CrO42- was analyzed by the method of theoretical modeling. Such a theoretical forecast is of great practical importance, since it allows us to evaluate the prospects of using carbon nanotubes to remove these molecules from the gaseous medium and thereby purify the environment contaminated with industrial waste.
The calculations were carried out using the Gaussian 03 software package using the density functional theory for the basis sets cc-pVDZ (for chromium and oxygen atoms) and 6-31G * (for the remaining atoms) with the non-local correlation functional B3LYP.
The results of the calculations showed fairly low values of the binding energy between adsorbed HX molecules (X = F, Cl, Br) and unalloyed CNT, in the range from -0.07 to -0.2 eV, while boron doping makes it possible to strengthen the bond to values of 2.13 eV ( the BHT system (3,3) -B-HBr).
Investigation of the interaction of the molecular anion CrO42- with CNTs of both types has shown that doping with boron does not promote the adsorption of molecules. The influence of nitrogen impurities, on the other hand, is positive and leads to an increase in the binding energy (on average by -3.6 eV) in comparison with undoped systems of BHT-CrO42-.
The data obtained help to understand the mechanisms of adsorption of molecules by the surface of carbon nanotubes and indicate the possibility of practical use of the latter for the purification of materials and industrial wastes from harmful contaminants such as hydrogen halides and compounds containing hexavalent chromium.
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