The Possibility of Selective Sensing of the Straight-Chain Alcohols (Including Methanol to n-Pentanol) Using the C۲۰ Fullerene and C۱۸NB Nano Cage

Alcohol with its highly flammable nature to produce CO, and CO۲, and also its greenhouse gas emissions, has considerable effects in changing the ecosystem of earth. The high volumes of annual production of this species, as well as its powerful effects on tropospheric changes, have amplified its adverse impacts. Due to these, in this project, by examining the possibility of C۲۰ fullerene (and its nitrogen-boron decorated form (C۱۸NB)) in selective sensing of the low weight straight-chain alcohols (including methanol to n-pentanol), we have attempted to find a new approach for detecting those species. The results show that the C۱۸NB cage senses the existence of methanol (ΔEg= ۰.۰۹۰ eV) better than the C۲۰ fullerene (ΔEg= -۰.۰۳۷ eV). Also, the results indicate that both the C۲۰ fullerene and the C۱۸NB nanocage could sense methanol, clearer and more selective than other mentioned alcohols. Moreover, the results show, that adsorption of methanol by the two mentioned sorbents is thermodynamically more favorable compared to the other alcohols. Also, adsorption of this alcohol by C۱۸NB is significantly favorable than that of C۲۰ fullerene (in view of thermodynamics)

کلیدواژه ها:

Selective sensing ، Straight-Chain Alcohols ، Uing the C۲۰ Fullerene ، C۱۸NB Nano Cage