Nitrogen-doped fullerenes for CO<sub>2</sub> capture: a DFT study
Sebastian Anila, Cherumuttathu H. Suresh
Abstract
Molecular electrostatic potential (MESP) topology analysis reveals that nitrogen-doping improves the electron density of the carbon cage and suggests N -fullerenes and N -cyanofullerides as potent CO 2 capturing agents.
Topics & Concepts
ChemistryFullereneDopingNitrogenCarbon fibersCageNanotechnologyComputational chemistryTopology (electrical circuits)CrystallographyChemical physicsCondensed matter physicsOrganic chemistryCombinatoricsMaterials scienceComposite numberMathematicsComposite materialPhysicsFullerene Chemistry and ApplicationsThermal Expansion and Ionic ConductivitySuperconductivity in MgB2 and Alloys