شماره ركورد كنفرانس :
5328
عنوان مقاله :
Theoretical studies of interaction of small Cobalt clusters with Oxygen, Hydrogen and Ethylene
پديدآورندگان :
DehghanPisheh Elham e.dehghanpishe@gmail.com Department of Chemistry, Shiraz University, Shiraz, Iran, , Haidar Pakiari Ali Department of Chemistry, Shiraz University
كليدواژه :
Calibration of DFT , Interaction of Small Cobalt clusters , Oxygen , Hydrogen , Ethylene
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In this study, after calibration of DFT and selecting the best xc-functional, to evaluate the active sites of small Cobalt clusters (Con, n =2 - 4) which had been reported before, the interactions of small Cobalt clusters with Oxygen (O2), Hydrogen (H2) and Ethylene (C2H4) have been investigated. The results show the complete consistency of experiments, pure active sites, and our results.
