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Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (1 1 0) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations

Otheman Amrhar, Han‐Seung Lee, Hassane Lgaz, Авни Бериша, Eno E. Ebenso, Youngjae Cho

2023Journal of Molecular Liquids51 citationsDOI

Topics & Concepts

AdsorptionDensity functional theoryChemistryMoleculeElectronegativityMulliken population analysisComputational chemistryBinding energyMolecular dynamicsMolecular orbitalChemical physicsHOMO/LUMOPhysical chemistryOrganic chemistryAtomic physicsPhysicsNanomaterials for catalytic reactionsAdvanced oxidation water treatmentElectrochemical Analysis and Applications
Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (1 1 0) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations | Litcius