شماره ركورد كنفرانس :
5328
عنوان مقاله :
Adsorption of some monoatomic, diatomic and triatomic gases on graphene
پديدآورندگان :
Rafiei Maryam maryam.rafiei@ut.ac.ir Department of Chemistry, Faculty of Science, University of Tehran, Tehran , Namazian Mansoor namazian@yazd.ac.ir Department of Chemistry, Faculty of Science, Yazd University, Yazd,
كليدواژه :
Graphene , Adsorption , Noble gases , Oxygen , Density functional theory
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
The present work aims to study the interaction between He, Ne, Ar, Kr, O2, CO2 and CS2 molecules and monolayer graphene by means of density functional theory (DFT) calculations. In this study, we also include a detailed view on various configurations of approaching gases, different sites of graphene, equilibrium distances, levels of theory and models for the process of adsorption.
