Screening for the adsorption-activated H2O2 and peroxymonosulfate for high-performance heteroatom-doped graphene: Molecular dynamics simulation and DFT
Mingwang Yang, Yimei Zhang, Ting Cao, Pengfei Wang
Topics & Concepts
GrapheneHeteroatomChemistryCatalysisAdsorptionDensity functional theoryMolecular dynamicsMoleculeChemical engineeringInorganic chemistryNanotechnologyPhysical chemistryComputational chemistryOrganic chemistryMaterials scienceEngineeringRing (chemistry)Advanced Photocatalysis TechniquesNanomaterials for catalytic reactionsAdvanced oxidation water treatment