Mechanism exploration of surface functional groups and pore sizes on CO2 adsorptive separation by GCMC and DFT simulations
Hongyu Chen, Yang Guo, Ke Zhou, Jinxian Wang, Zheng Zeng, Liqing Li
Topics & Concepts
GrapheneAdsorptionvan der Waals forceChemical physicsSelectivityDensity functional theoryMoleculeIntermolecular forceElectrostaticsMaterials scienceChemical polarityGas separationChemistryChemical engineeringComputational chemistryPhysical chemistryNanotechnologyOrganic chemistryMembraneEngineeringCatalysisBiochemistryCarbon Dioxide Capture TechnologiesPhase Equilibria and ThermodynamicsMembrane Separation and Gas Transport