Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Investigating the Absorption and Detection of Toxic Hydrogen Sulfide Gas on Iron Doped and Stone-Wales Defected Carbon Nanotubes

Document Type : Research Article

Authors
Mohamad Naseh
Javad Arasteh
Hassan Moghanian
Sanaz Gharehzadeh Shirazi
Samaneh Heydarian
Materials and Energy Research Center, Dezful Branch, Islamic Azad University, Dezful, IR. IRAN
Abstract
To investigate the ability to detect and absorb the toxic gas hydrogen sulfide (H2S), the interaction of this gas with single-walled carbon nanotubes (5,5) was evaluated using density functional theory (DFT). In order to investigate the effect of nanotube structure changes on its reactivity on H2S absorption, pristine nanotube, Fe-doped nanotube, Stone-Wales defected nanotube, and defected-doped nanotube were used. The structural optimization was performed using the B3LYP/LanL2DZ theoretical level. The analysis of adsorption energy, electron density difference, geometric and electronic structure variations, the amount of charge transferred between H2S and the nanotube, changes in the HOMO-LUMO gap, and the density of states demonstrated that iron-doped carbon nanotubes could enhance the interaction of hydrogen sulfide molecules with the carbon nanotube. The results indicated that the highest adsorption energy belongs to the Fe-doped carbon nanotube and the Fe-doped carbon nanotube with a Stone-Wales 5775 defect, with adsorption energies of -54.04 kcal/mol and -47.85 kcal/mol, respectively. The effect of Stone-Wells defect on the interaction of carbon nanotube with hydrogen sulfide showed that the presence of this defect in the structure of carbon nanotube will lead to a slight improvement of the nanotube's tendency to interact with hydrogen sulfide
Keywords
Density functional theory
Fe-doped carbon nanotube
Hydrogen sulfide
Stone-Wales defect

Subjects

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