Interaction en ergy investigation of some aromatic hydrocarbo ns on oxidized m ultiwalled carbon nanotube s

In this work adsorption performance of benzene, tolu ene, ethylb enzene and p-xylene (BTEX) by NaOCl-oxidiz ed Multiwalled carbon nanotubes (MWCNTs) is studied by using qua ntum chemical calculations using DFT method. Initially, location of C OOH groups on the MW CNT is inv estigated. Th en, the best adsorption site for benzene, toluene, ethylbenzene and p-xylene (BTE X) on the surface of NaOCl-oxidi zed Multiw alled carbon nanotubes are studied. The intera ction energy between the molecule s of adsorb ate and NaOCl-oxidiz ed MWCNT was calculated, which showed good consisten cy with adsorption para meters of ex perimental.

کلیدواژه ها:

Quantum Chemical Studies ، C arbon Nano tubes ، Adso rption ، BTE X