Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study
D. Garcı́a, Raúl Mendoza-Báez, Jonatan I. Sánchez S., A. Flores‐Riveros, Gregorio H. Cocoletzi, J.F. Rivas‐Silva
Abstract
show weak interaction with the nanotube surface, leading thereby to physisorption. Our findings thus suggest that this kind of polluting gases can be transported within nanotubes by encapsulation.
Topics & Concepts
PhysisorptionNanotubeBoron nitrideAdsorptionDensity functional theoryMoleculeChemisorptionChemical physicsChemistryQuantum chemistryComputational chemistryAtomic orbitalNanotechnologyCarbon nanotubeMaterials sciencePhysical chemistryOrganic chemistryPhysicsQuantum mechanicsElectronSupramolecular chemistryBoron and Carbon Nanomaterials ResearchFullerene Chemistry and ApplicationsGraphene research and applications