Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
Xin Li, Wanling Shen, Han Sun, Lingchuang Meng, Bing Wang, Chenxi Zhan, Bin Zhao
Abstract
Density functional theory was used to study the adsorption of CO<sub>2</sub> in cation-exchanged zeolite Y, ZSM-5, CHA and A. The adsorption energies and the interactions of cations on various zeolitic topologies towards CO<sub>2</sub> molecule was discussed.
Topics & Concepts
Molecular sieveAdsorptionZeoliteChemistryInorganic chemistryDivalentDensity functional theoryIon exchangeQualitative inorganic analysisMetalCarbon dioxideIonCatalysisPhysical chemistryOrganic chemistryComputational chemistryCarbon Dioxide Capture TechnologiesZeolite Catalysis and SynthesisPhase Equilibria and Thermodynamics