شماره ركورد كنفرانس :
5328
عنوان مقاله :
Oxygen permeation through graphdiyne membrane
پديدآورندگان :
Rafiei Maryam maryam.rafiei@ut.ac.ir School of Chemistry, College of Science, University of Tehran, Tehran , Maghari Ali maghari@ut.ac.ir School of Chemistry, College of Science, University of Tehran, Tehran,
كليدواژه :
Graphdiyne , Membrane , Oxygen , Density Functional Theory
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
The present work aims to study the permeance of oxygen molecule through monolayer graphdiyne (GDY) by means of density functional theory (DFT) calculations. Various configurations of oxygen molecule, different sites of GDY, levels of theory and models for the adsorption process have been carried out by the ORCA program package.
