Design of novel dual functional ionic liquids and DFT study on their CO2 absorption mechanism
Baohe Wang, Mingxuan Zhu, Meizhe Liu, Yutong Wang, Yamei Zhou, Jing Ma
Topics & Concepts
ChemistryGibbs free energyDensity functional theoryIonic liquidAbsorption (acoustics)IonPhysical chemistryPotential energy surfaceTransition stateIonic bondingEnthalpyEthylenediamineComputational chemistryThermodynamicsMoleculeInorganic chemistryOrganic chemistryMaterials scienceComposite materialPhysicsCatalysisIonic liquids properties and applicationsCarbon Dioxide Capture TechnologiesCarbon dioxide utilization in catalysis