Computational modelling of adsorption and diffusion properties of CO<sub>2</sub> and CH<sub>4</sub> in ZIF-8 for gas separation applications: a density functional theory approach
Hari P. Paudel, Wei Shi, David Hopkinson, Janice A. Steckel, Yuhua Duan
Abstract
Understanding of zeolitic imidazolate framework-8 (ZIF-8) interaction with different gas molecules is crucial when ZIF-8 is used in gas separation.
Topics & Concepts
Zeolitic imidazolate frameworkAdsorptionDensity functional theoryGas separationMoleculeMetal-organic frameworkDiffusionMaterials scienceImidazolateGaseous diffusionChemistryPhysical chemistryComputational chemistryThermodynamicsInorganic chemistryOrganic chemistryPhysicsMembraneBiochemistryElectrodeMetal-Organic Frameworks: Synthesis and ApplicationsMembrane Separation and Gas TransportCovalent Organic Framework Applications