Analysis of SO<sub>2</sub> Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO<sub>2</sub> Removal
Ruyi Zhao, Guodong Liu, Guohua Wei, Jihui Gao, Huilin Lu
Abstract
. More importantly, we provide an idea for studying the difference in adsorption capacity caused by different functional groups connected to carbon adsorbents.
Topics & Concepts
PhysisorptionNanoporousDensity functional theorySurface modificationAdsorptionvan der Waals forceGrand canonical ensembleComputational chemistryChemistryMaterials scienceChemical physicsChemical engineeringNanotechnologyMoleculeMonte Carlo methodPhysical chemistryOrganic chemistryEngineeringStatisticsMathematicsMetal-Organic Frameworks: Synthesis and ApplicationsIndustrial Gas Emission ControlCatalytic Processes in Materials Science