A DFT study on the phosgene adsorption behavior onto the pristine and substituted sumanenes
کد مقاله : 1351-PHYSCHEM20
نویسندگان:
مریم باجی *1، ذبیح الله مهدوی فر2، احسان شاکرزاده3
1دانشگاه شهید چمران اهواز
2عضو هیئت علمی دانشکده علوم دانشگاه شهید چمران اهواز گروه شیمی
3هیئت علمی/دانشگاه شهید چمران
چکیده مقاله:
Sumanene ( C21H12, C3v ) is a typical representative of the class of compounds known as the molecular bowls, -bowls, or simply buckybowls. In the present paper we have investigated the adsorption of phosgene molecule on the surface of sumanene and it derivatives. The adsorption processes have been investigated with density functional theory ( DFT ) approach. The adsorption properties of sumanene molecules toward phosgene are discussed through analysis of the adsorption energy and electronic properties. Results indicate that the physisorption is occurred. Our results indicate that the sumanene can be very useful in the practical application for monitoring phosgene.
کلیدواژه ها:
Sumanene, Phosgene, Adsorption energy, DFT
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است