The possibility of sensing and inactivating the hazardous air pollutant species via adsorption and their [2 + 3] cycloaddition reactions with C₂₀ fullerene

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• 作者：Seyyed Amir Siadati^a ; ^{Chemistry_2021@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; ^{Chemistry2021@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; Mohammad Sadegh Amini-Fazl^b ; Esmaeil Babanezhad^c
• 关键词：Density of state ; C20 fullerene ; Adsorption ; Secondary air pollutant ; [2  ; +  ; 3] cycloaddition
• 刊名：Sensors & Actuators: B. Chemical
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：237
• 期：Complete
• 页码：591-596
• 全文大小：1384 K

文摘

It seems the primary and secondary air pollutant species directly threaten the ecosystem of our planet. Scientists try to find new ways in order to neutralize or remove these chemical agents which damage our environment. Nano technology and its subsequent knowledge have recently created new ways to help experts in devising plans to undo the adverse effects of air pollutant species. Thus, in this project, it is attempted to study the possibility of neutralizing or inactivating some of the most hazardous primary and secondary air pollutant agents via their [2 + 3] cycloaddition reaction with C₂₀ fullerene as the known smallest carbon cage.

The adsorption energy for each species on C₂₀ fullerene was calculated and the results showed, in each case, first the adsorption process occurs and then, [2 + 3] cycloaddition reaction would be proceeded. Also, the results for the density of state DOS plots proved that C₂₀ fullerene could sense each of the considered species, by changing its electrical conductivity.