Adsorption of redox-active Schiff bases and corrosion inhibiting property for mild steel in 1 molL−1 H2SO4: Experimental analysis supported by ab initio DFT, DFTB and molecular dynamics simulation approach
S. Sengupta, Manilal Murmu, Naresh Chandra Murmu, Priyabrata Banerjee
Topics & Concepts
AdsorptionDensity functional theoryCorrosionMolecular dynamicsMoleculeDielectric spectroscopyMetalElectrochemistryChemistrySchiff baseComputational chemistryPhysical chemistryRedoxInorganic chemistryMaterials scienceChemical engineeringCrystallographyOrganic chemistryElectrodeEngineeringCorrosion Behavior and InhibitionConcrete Corrosion and DurabilityHydrogen embrittlement and corrosion behaviors in metals