Surface functionalization of the all-triazine C3N3 framework for efficient As5+ adsorption: Experimental, density functional theory, and molecular dynamics
Mohammad Khajavian, Suzylawati Ismail, Mina Afshari
Topics & Concepts
Surface modificationAdsorptionDensity functional theoryTriazineFunctional theoryMolecular dynamicsSurface (topology)Materials scienceChemistryNanotechnologyComputational chemistryPhysical chemistryPolymer chemistryMathematicsGeometryArsenic contamination and mitigation2D Materials and ApplicationsAdvanced Photocatalysis Techniques