The synergistic effects of surface functional groups and pore sizes on CO2 adsorption by GCMC and DFT simulations
Hongyu Chen, Yang Guo, Liang Xu, Xiang Xu, Changqing Su, Zheng Zeng, Liqing Li
Topics & Concepts
AdsorptionDensity functional theoryGraphiteFunctional groupChemical engineeringMoleculeMaterials scienceFunctional theoryChemistryDopingPhysical chemistryComputational chemistryOrganic chemistryOptoelectronicsPolymerEngineeringCarbon Dioxide Capture TechnologiesMetal-Organic Frameworks: Synthesis and ApplicationsPhase Equilibria and Thermodynamics