Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(1 1 1) Surface: Density functional theory and molecular dynamics simulation
M.E. Belghiti, J. Mouldar, M. Bakasse
Topics & Concepts
ChemistryHematiteAdsorptionDensity functional theoryAqueous solutionMoleculeHydrogen bondLone pairMolecular dynamicsReactivity (psychology)Computational chemistryInorganic chemistryCrystallographyPhysical chemistryOrganic chemistryMineralogyMedicineAlternative medicinePathologyIron oxide chemistry and applicationsAdvanced oxidation water treatmentCorrosion Behavior and Inhibition