DFT study of CO2 adsorption properties on pristine, vacancy and doped graphenes
Chengrui Wang, Yanhong Fang, Huamei Duan, Guangfen Liang, Wanying Li, Dengfu Chen, Mujun Long
Topics & Concepts
PhysisorptionAdsorptionGrapheneVacancy defectChemisorptionDopingvan der Waals forceBand gapDensity functional theoryChemical physicsMaterials sciencePhysical chemistryChemistryComputational chemistryMoleculeChemical engineeringNanotechnologyCrystallographyOrganic chemistryOptoelectronicsEngineeringGraphene research and applicationsMembrane Separation and Gas TransportCovalent Organic Framework Applications