Isfahan University of Technology
Department of Chemistry
Ph.D.Thesis
Organic Chemistry
Synthesis of sulfur-doped carbon nanostructures and theoretical study of
their applications as sensor and adsorbent
Supervisor: Dr.Hossein Tavakol
Advisor: Prof. Mehran Ghiaci, Dr. Kiamars Eskandari
By: Fahimeh Hassani
Wednesday 94/10/16, Seminar Hall, At 9 AM
Abstract: In the theoretical section, an attempt was made to study the sensitivity of doped carbon
nanostructures toward iodine and Carbon monoxide molecules. Therefore, adsorption energies,
optimized parameters, and the molecular orbital properties like HOMO, LUMO, their energy gap (Eg)
and density of states (DOS) plots were calculated using density functional theory (DFT). Then,
interaction parameters were studied based on AIM and NBO calculations. In the experimental section,
we have demonstrated a facile single-step method for fabricating sulfur-doped carbon nanostructures
with high sulfur content using chemical vapor deposition (CVD) technique. The nano-sized Fe/CaCO3
was employed as catalyst, flow rate-controlled acetylene gas was introduced in CVD furnace as
carbon resource and the solid sulfur powder was place in the first zone of CVD as sulfur resource. The
structure, size and specifications of preparedproducts were determined and confirmed by field
emission scanning electron microscopy, transmission electron microscopy, X-ray energy dispersive
spectroscopy, elemental mapping, powder X-ray diffraction, Raman spectroscopy and X-ray
photoelectron spectroscopy analyses. The surface area and porosity of the products was obtained via
Brunauer–Emmett–Teller experiment. This method could be employed as an efficient, fast and cheap
technique for preparation of sulfur-doped carbon nanostructures.