Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Theoretical Study on Sumanene and tri-Boromosumanene as Sensor for Detection of Pollutant Phosgene Gas

Document Type : Research Article

Authors
Zabiollah Mahdavifar
Maryam Baji
Ehsan Shakerzadeh
Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, I.R. IRAN
Abstract
In this study, the adsorption of phosgene pollutant gas onto the inner and outer surfaces of sumanene and functionalized sumanene is investigated using DFT and TD-DFT calculations. The adsorption properties of sumanene and its derivative toward entitled pollutant gas are discussed through analysis of the adsorption energy, electronic and optical properties. Based on obtained results, it can be seen that the physisorption occurred. Furthermore, when the Br atom is substituted with C and H atoms in sumanene, the new structure can better adsorb pollutant gas. The obtained results show that the adsorption of phosgene onto the substituted sumanene significantly affects the HOMO-LUMO energy gap and maximum wavelength. Therefore, it can be concluded that the substituted sumanene can be useful in the practical application of monitoring phosgene gas pollutants.
Keywords
Sumanene
Pollutant Phosgene
Detection
Time-Dependent Density Functional Theory (TD-DFT)

Subjects

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