Synergistic and competitive effect of H2O on CO2 adsorption capture: Mechanism explanations based on molecular dynamic simulation
Jie Zhao, Shuai Deng, Li Zhao, Xiangzhou Yuan, Bin Wang, Lijin Chen, Kailong Wu
Topics & Concepts
AdsorptionThermodynamicsEnthalpyGibbs free energyChemistryBenzeneZeoliteMolecular dynamicsDensity functional theorySelectivityInteraction energyMoleculePhysical chemistryMaterials scienceComputational chemistryOrganic chemistryCatalysisPhysicsCarbon Dioxide Capture TechnologiesMetal-Organic Frameworks: Synthesis and ApplicationsPhase Equilibria and Thermodynamics